REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e9w_1_B DATA FIRST_RESID 33 DATA SEQUENCE EPSPPSIHPG KSDLIVRVGD EIRLLcTDPG FVKWTFEILD ETNENKQNEW DATA SEQUENCE ITEKAEATNT GKYTcTNKHG LSNSIYVFVR DPAKLFLVDR SLYGKEDSDT DATA SEQUENCE LVRcPLTDPE VTSYSLKGcQ GKPLPKDLRF IPDPKAGIMI KSVKRAYHRL DATA SEQUENCE cLHcSVDQEG KSVLSEKFIL KVRPAFKAVP VVSVSKASYL LREGEEFTVT DATA SEQUENCE cTIKDVSSSV YSTWKRENSQ TKLQEKYNSW HHGDFNYERQ ATLTISSARV DATA SEQUENCE NDSGVFMcYA NNTFGSANVT TTLEVVDKGF INIFPXXNTT VFVNDGENVD DATA SEQUENCE LIVEYEAFPK PEHQQWIYMN RTFTDKWEDY PKSENESNIR YVSELHLTRL DATA SEQUENCE KGTEGGTYTF LVSNSDVNAA IAFNVYVNTK PEILTYDRLV NGMLQcVAAG DATA SEQUENCE FPEPTIDWYF CPGXXXXCSA SVLPVDVQTL NSSGPPFGKL VVQSSIDSSA DATA SEQUENCE FKHNGTVEcK AYNDVGKTSA YFNFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.647 176.600 0.078 0.000 1.382 33 E CA 0.000 56.426 56.400 0.044 0.000 0.976 33 E CB 0.000 29.719 29.700 0.032 0.000 0.812 34 P HA 0.678 nan 4.420 nan 0.000 0.280 34 P C -0.715 176.642 177.300 0.094 0.000 1.244 34 P CA -0.276 62.941 63.100 0.195 0.000 0.784 34 P CB 1.461 33.323 31.700 0.270 0.000 0.913 35 S N 2.747 118.469 115.700 0.037 0.000 2.549 35 S HA 0.572 5.036 4.470 -0.009 0.000 0.280 35 S C -2.879 171.698 174.600 -0.039 0.000 1.109 35 S CA -1.513 56.688 58.200 0.002 0.000 0.905 35 S CB 1.551 64.752 63.200 0.001 0.000 1.081 35 S HN 0.341 nan 8.310 nan 0.000 0.477 36 P HA 0.250 nan 4.420 nan 0.000 0.269 36 P C -2.509 174.770 177.300 -0.034 0.000 1.209 36 P CA -0.909 62.175 63.100 -0.027 0.000 0.776 36 P CB -0.530 31.169 31.700 -0.001 0.000 0.876 37 P HA -0.008 nan 4.420 nan 0.000 0.273 37 P C -0.319 176.977 177.300 -0.008 0.000 1.258 37 P CA 0.056 63.134 63.100 -0.037 0.000 0.802 37 P CB 0.386 32.056 31.700 -0.050 0.000 1.040 38 S N -0.045 115.654 115.700 -0.000 0.000 2.789 38 S HA 0.437 4.902 4.470 -0.009 0.000 0.286 38 S C -0.777 173.858 174.600 0.059 0.000 1.153 38 S CA -0.720 57.497 58.200 0.030 0.000 1.084 38 S CB -0.437 62.776 63.200 0.022 0.000 1.036 38 S HN 0.330 nan 8.310 nan 0.000 0.484 39 I N 4.709 125.340 120.570 0.102 0.000 2.428 39 I HA 0.640 4.805 4.170 -0.009 0.000 0.296 39 I C -0.571 175.666 176.117 0.200 0.000 0.985 39 I CA -0.066 61.341 61.300 0.177 0.000 1.260 39 I CB 1.299 39.454 38.000 0.258 0.000 1.389 39 I HN 0.866 nan 8.210 nan 0.000 0.484 40 H N 6.717 125.847 119.070 0.101 0.000 2.771 40 H HA 0.631 5.182 4.556 -0.009 0.000 0.361 40 H C -2.773 172.588 175.328 0.055 0.000 1.108 40 H CA -2.187 53.898 56.048 0.061 0.000 1.201 40 H CB 1.908 31.695 29.762 0.042 0.000 1.681 40 H HN 0.389 nan 8.280 nan 0.000 0.534 41 P HA 0.016 nan 4.420 nan 0.000 0.263 41 P C 0.833 178.070 177.300 -0.105 0.000 1.175 41 P CA 0.927 63.713 63.100 -0.522 0.000 0.761 41 P CB 0.727 32.225 31.700 -0.338 0.000 0.794 42 G N 3.342 112.161 108.800 0.032 0.000 2.559 42 G HA2 -0.143 3.811 3.960 -0.009 0.000 0.216 42 G HA3 -0.143 3.811 3.960 -0.009 0.000 0.216 42 G C 0.466 175.391 174.900 0.040 0.000 1.126 42 G CA 0.109 45.256 45.100 0.079 0.000 0.778 42 G HN 0.428 nan 8.290 nan 0.000 0.543 43 K N 0.468 120.874 120.400 0.009 0.000 2.469 43 K HA 0.098 4.413 4.320 -0.009 0.000 0.274 43 K C 1.232 177.847 176.600 0.027 0.000 0.983 43 K CA 0.032 56.327 56.287 0.014 0.000 0.974 43 K CB 0.980 33.478 32.500 -0.003 0.000 0.913 43 K HN 0.078 nan 8.250 nan 0.000 0.493 44 S N 1.260 116.984 115.700 0.040 0.000 2.446 44 S HA -0.049 4.416 4.470 -0.009 0.000 0.225 44 S C -0.525 174.117 174.600 0.069 0.000 1.016 44 S CA 0.815 59.047 58.200 0.054 0.000 0.943 44 S CB 0.154 63.386 63.200 0.054 0.000 0.786 44 S HN 0.586 nan 8.310 nan 0.000 0.508 45 D N 0.474 120.917 120.400 0.071 0.000 2.788 45 D HA 0.459 5.093 4.640 -0.009 0.000 0.247 45 D C -1.255 175.102 176.300 0.095 0.000 1.236 45 D CA -0.414 53.648 54.000 0.104 0.000 0.898 45 D CB 1.755 42.654 40.800 0.165 0.000 1.401 45 D HN 0.149 nan 8.370 nan 0.000 0.549 46 L N 1.969 123.231 121.223 0.065 0.000 2.331 46 L HA 0.687 5.021 4.340 -0.009 0.000 0.275 46 L C -1.530 175.401 176.870 0.101 0.000 1.022 46 L CA -0.424 54.435 54.840 0.033 0.000 0.812 46 L CB 1.222 43.242 42.059 -0.064 0.000 1.257 46 L HN 0.471 nan 8.230 nan 0.000 0.435 47 I N 4.812 125.433 120.570 0.084 0.000 2.406 47 I HA 0.514 4.678 4.170 -0.009 0.000 0.290 47 I C -0.950 175.190 176.117 0.038 0.000 0.999 47 I CA -0.804 60.563 61.300 0.112 0.000 1.124 47 I CB 1.994 40.046 38.000 0.087 0.000 1.289 47 I HN 0.322 nan 8.210 nan 0.000 0.441 48 V N 6.181 126.119 119.914 0.039 0.000 2.680 48 V HA 0.463 4.577 4.120 -0.009 0.000 0.309 48 V C 0.031 176.133 176.094 0.013 0.000 1.052 48 V CA -0.898 61.403 62.300 0.003 0.000 0.908 48 V CB 2.102 33.908 31.823 -0.028 0.000 1.001 48 V HN 0.650 nan 8.190 nan 0.000 0.431 49 R N 2.033 122.534 120.500 0.001 0.000 2.389 49 R HA 0.398 4.733 4.340 -0.009 0.000 0.295 49 R C -0.097 176.207 176.300 0.007 0.000 1.075 49 R CA -0.377 55.725 56.100 0.003 0.000 1.005 49 R CB 1.432 31.730 30.300 -0.003 0.000 0.987 49 R HN 0.605 nan 8.270 nan 0.000 0.452 50 V N 3.013 122.935 119.914 0.015 0.000 3.083 50 V HA 0.104 4.218 4.120 -0.009 0.000 0.303 50 V C 1.320 177.421 176.094 0.012 0.000 1.151 50 V CA 1.861 64.172 62.300 0.019 0.000 1.275 50 V CB 0.487 32.326 31.823 0.026 0.000 0.950 50 V HN 1.070 nan 8.190 nan 0.000 0.506 51 G N 3.572 112.379 108.800 0.012 0.000 2.225 51 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.254 51 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.254 51 G C 0.068 174.969 174.900 0.001 0.000 0.988 51 G CA 0.387 45.491 45.100 0.007 0.000 0.625 51 G HN 0.922 nan 8.290 nan 0.000 0.527 52 D N 0.544 120.941 120.400 -0.004 0.000 2.511 52 D HA 0.526 5.161 4.640 -0.009 0.000 0.276 52 D C 0.647 176.935 176.300 -0.019 0.000 1.220 52 D CA -0.338 53.654 54.000 -0.012 0.000 1.077 52 D CB 0.480 41.270 40.800 -0.016 0.000 1.126 52 D HN 0.487 nan 8.370 nan 0.000 0.583 53 E N -0.311 119.872 120.200 -0.028 0.000 2.250 53 E HA 0.548 4.893 4.350 -0.009 0.000 0.269 53 E C -0.458 176.103 176.600 -0.065 0.000 1.018 53 E CA -0.541 55.838 56.400 -0.035 0.000 0.873 53 E CB 1.714 31.397 29.700 -0.029 0.000 1.134 53 E HN 0.225 nan 8.360 nan 0.000 0.403 54 I N 2.386 122.912 120.570 -0.074 0.000 2.493 54 I HA 0.280 4.445 4.170 -0.009 0.000 0.279 54 I C -0.570 175.494 176.117 -0.088 0.000 1.045 54 I CA -0.587 60.621 61.300 -0.153 0.000 1.106 54 I CB 0.931 38.768 38.000 -0.271 0.000 1.216 54 I HN 0.188 nan 8.210 nan 0.000 0.459 55 R N 7.056 127.498 120.500 -0.096 0.000 2.265 55 R HA 0.654 4.989 4.340 -0.009 0.000 0.328 55 R C -1.041 175.221 176.300 -0.064 0.000 0.969 55 R CA -0.669 55.412 56.100 -0.031 0.000 0.832 55 R CB 2.111 32.402 30.300 -0.016 0.000 1.139 55 R HN 0.556 nan 8.270 nan 0.000 0.457 56 L N 4.066 125.290 121.223 0.002 0.000 2.362 56 L HA 0.494 4.828 4.340 -0.009 0.000 0.275 56 L C -0.834 176.223 176.870 0.312 0.000 0.998 56 L CA -1.148 53.706 54.840 0.023 0.000 0.820 56 L CB 2.058 43.931 42.059 -0.310 0.000 1.270 56 L HN 0.281 nan 8.230 nan 0.000 0.415 57 L N 3.793 125.206 121.223 0.318 0.000 2.345 57 L HA 0.417 4.752 4.340 -0.009 0.000 0.274 57 L C -0.601 176.414 176.870 0.242 0.000 0.999 57 L CA -0.037 54.982 54.840 0.297 0.000 0.849 57 L CB 1.310 43.502 42.059 0.222 0.000 1.220 57 L HN 0.660 nan 8.230 nan 0.000 0.422 58 c N 3.377 122.045 118.600 0.115 0.000 2.347 58 c HA 0.648 5.212 4.570 -0.009 0.000 0.353 58 c C 0.502 174.523 174.090 -0.115 0.000 1.273 58 c CA -0.064 56.202 56.329 -0.106 0.000 1.861 58 c CB -0.050 42.160 42.510 -0.499 0.000 2.420 58 c HN 0.892 nan 8.230 nan 0.000 0.542 59 T N 5.020 119.546 114.554 -0.046 0.000 2.977 59 T HA 0.413 4.757 4.350 -0.009 0.000 0.346 59 T C -1.246 173.436 174.700 -0.030 0.000 1.140 59 T CA -0.030 62.044 62.100 -0.043 0.000 1.040 59 T CB 0.197 69.050 68.868 -0.025 0.000 1.046 59 T HN 0.877 nan 8.240 nan 0.000 0.494 60 D N 2.784 123.170 120.400 -0.024 0.000 2.927 60 D HA 0.435 5.070 4.640 -0.009 0.000 0.219 60 D C -1.779 174.518 176.300 -0.005 0.000 1.248 60 D CA -1.507 52.480 54.000 -0.022 0.000 0.861 60 D CB 1.884 42.663 40.800 -0.035 0.000 1.677 60 D HN 0.040 nan 8.370 nan 0.000 0.511 61 P HA 0.058 nan 4.420 nan 0.000 0.216 61 P C 0.718 178.026 177.300 0.012 0.000 1.157 61 P CA 0.955 64.053 63.100 -0.003 0.000 0.880 61 P CB 0.217 31.911 31.700 -0.010 0.000 0.791 62 G N -0.937 107.847 108.800 -0.027 0.000 3.860 62 G HA2 0.211 4.165 3.960 -0.009 0.000 0.269 62 G HA3 0.211 4.165 3.960 -0.009 0.000 0.269 62 G C -0.769 174.115 174.900 -0.027 0.000 1.112 62 G CA -0.442 44.642 45.100 -0.028 0.000 1.674 62 G HN 0.090 nan 8.290 nan 0.000 0.628 63 F N 2.258 122.148 119.950 -0.099 0.000 2.504 63 F HA 0.343 4.864 4.527 -0.009 0.000 0.369 63 F C 0.756 176.503 175.800 -0.087 0.000 1.082 63 F CA -0.190 57.735 58.000 -0.126 0.000 1.216 63 F CB 1.282 40.197 39.000 -0.142 0.000 1.108 63 F HN 0.008 nan 8.300 nan 0.000 0.554 64 V N 4.871 124.233 119.914 -0.919 0.000 2.599 64 V HA 0.161 4.275 4.120 -0.009 0.000 0.237 64 V C 0.033 175.536 176.094 -0.986 0.000 1.081 64 V CA 1.000 62.896 62.300 -0.673 0.000 1.107 64 V CB -0.389 31.209 31.823 -0.374 0.000 0.808 64 V HN 0.799 nan 8.190 nan 0.000 0.486 65 K N -1.827 117.873 120.400 -1.167 0.000 2.617 65 K HA 0.323 4.637 4.320 -0.009 0.000 0.293 65 K C -2.221 174.268 176.600 -0.185 0.000 1.034 65 K CA -0.823 55.092 56.287 -0.620 0.000 0.884 65 K CB 1.379 33.787 32.500 -0.153 0.000 1.541 65 K HN 0.090 nan 8.250 nan 0.000 0.409 66 W N 1.102 122.566 121.300 0.272 0.000 2.520 66 W HA 0.408 5.062 4.660 -0.009 0.000 0.323 66 W C -0.812 175.900 176.519 0.322 0.000 1.062 66 W CA -0.652 56.957 57.345 0.441 0.000 1.215 66 W CB 2.541 32.455 29.460 0.757 0.000 1.340 66 W HN 0.435 nan 8.180 nan 0.000 0.516 67 T N 5.121 120.045 114.554 0.616 0.000 2.934 67 T HA 0.206 4.551 4.350 -0.009 0.000 0.328 67 T C -1.099 173.667 174.700 0.110 0.000 1.068 67 T CA -0.424 61.856 62.100 0.299 0.000 1.018 67 T CB 0.183 69.155 68.868 0.173 0.000 1.009 67 T HN 0.160 nan 8.240 nan 0.000 0.471 68 F N 3.488 123.341 119.950 -0.161 0.000 2.399 68 F HA 0.698 5.220 4.527 -0.009 0.000 0.328 68 F C -0.063 175.545 175.800 -0.320 0.000 1.084 68 F CA -1.426 56.240 58.000 -0.557 0.000 1.053 68 F CB 0.998 39.547 39.000 -0.752 0.000 1.209 68 F HN 0.671 nan 8.300 nan 0.000 0.502 69 E N 5.511 124.984 120.200 -1.212 0.000 2.537 69 E HA 0.379 4.724 4.350 -0.009 0.000 0.301 69 E C -1.516 174.568 176.600 -0.862 0.000 0.990 69 E CA -0.621 55.201 56.400 -0.963 0.000 0.828 69 E CB 0.979 30.423 29.700 -0.425 0.000 1.243 69 E HN 0.575 nan 8.360 nan 0.000 0.414 70 I N 1.229 121.386 120.570 -0.688 0.000 4.900 70 I HA 0.239 4.404 4.170 -0.009 0.000 0.220 70 I C 1.544 177.567 176.117 -0.158 0.000 0.618 70 I CA -0.956 60.142 61.300 -0.337 0.000 2.788 70 I CB -0.372 37.501 38.000 -0.212 0.000 1.439 70 I HN 0.411 nan 8.210 nan 0.000 0.519 71 L N 0.585 121.766 121.223 -0.070 0.000 1.955 71 L HA -0.183 4.152 4.340 -0.009 0.000 0.213 71 L C 1.328 178.173 176.870 -0.042 0.000 1.072 71 L CA 1.958 56.791 54.840 -0.012 0.000 0.755 71 L CB -0.243 41.839 42.059 0.039 0.000 0.888 71 L HN 0.523 nan 8.230 nan 0.000 0.432 72 D N -2.864 117.500 120.400 -0.061 0.000 2.453 72 D HA 0.093 4.728 4.640 -0.009 0.000 0.256 72 D C 0.325 176.567 176.300 -0.096 0.000 1.152 72 D CA -0.035 53.928 54.000 -0.063 0.000 0.818 72 D CB 0.468 41.251 40.800 -0.028 0.000 1.259 72 D HN 0.285 nan 8.370 nan 0.000 0.531 73 E N 0.723 120.847 120.200 -0.127 0.000 2.410 73 E HA 0.318 4.662 4.350 -0.009 0.000 0.255 73 E C 0.142 176.601 176.600 -0.236 0.000 1.194 73 E CA 0.432 56.744 56.400 -0.147 0.000 0.955 73 E CB 0.793 30.402 29.700 -0.152 0.000 0.988 73 E HN -0.150 nan 8.360 nan 0.000 0.461 74 T N 1.223 115.656 114.554 -0.202 0.000 4.266 74 T HA 0.215 4.559 4.350 -0.009 0.000 0.368 74 T C -1.923 172.739 174.700 -0.063 0.000 0.992 74 T CA -0.846 61.131 62.100 -0.205 0.000 1.044 74 T CB 0.109 68.897 68.868 -0.133 0.000 1.150 74 T HN 0.352 nan 8.240 nan 0.000 0.470 75 N N 3.630 122.340 118.700 0.017 0.000 2.342 75 N HA 0.525 5.259 4.740 -0.009 0.000 0.293 75 N C -0.598 175.077 175.510 0.274 0.000 1.026 75 N CA -0.670 52.492 53.050 0.187 0.000 0.857 75 N CB 1.849 40.543 38.487 0.345 0.000 1.256 75 N HN 0.649 nan 8.380 nan 0.000 0.484 76 E N 0.639 120.970 120.200 0.217 0.000 2.232 76 E HA 0.511 4.855 4.350 -0.009 0.000 0.265 76 E C -0.677 176.093 176.600 0.284 0.000 1.001 76 E CA -0.808 55.744 56.400 0.254 0.000 0.870 76 E CB 1.442 31.230 29.700 0.148 0.000 1.175 76 E HN 0.413 nan 8.360 nan 0.000 0.407 77 N N 0.336 119.254 118.700 0.364 0.000 2.431 77 N HA 0.129 4.863 4.740 -0.009 0.000 0.275 77 N C -1.899 173.859 175.510 0.412 0.000 1.091 77 N CA -0.485 52.765 53.050 0.333 0.000 0.922 77 N CB 1.176 39.846 38.487 0.305 0.000 1.666 77 N HN 0.209 nan 8.380 nan 0.000 0.484 78 K N 2.243 122.823 120.400 0.299 0.000 2.778 78 K HA 0.360 4.675 4.320 -0.009 0.000 0.238 78 K C -0.880 175.965 176.600 0.407 0.000 1.233 78 K CA -0.432 56.069 56.287 0.357 0.000 1.195 78 K CB 0.486 33.094 32.500 0.181 0.000 1.743 78 K HN 0.375 nan 8.250 nan 0.000 0.418 79 Q N 0.599 120.686 119.800 0.478 0.000 2.295 79 Q HA 0.157 4.492 4.340 -0.009 0.000 0.268 79 Q C 0.012 175.804 176.000 -0.347 0.000 1.010 79 Q CA -0.471 55.392 55.803 0.100 0.000 0.856 79 Q CB 1.475 30.276 28.738 0.106 0.000 1.349 79 Q HN 0.317 nan 8.270 nan 0.000 0.412 80 N N 1.105 119.379 118.700 -0.712 0.000 2.149 80 N HA -0.179 4.556 4.740 -0.009 0.000 0.188 80 N C 0.296 175.672 175.510 -0.224 0.000 1.019 80 N CA 1.028 53.508 53.050 -0.949 0.000 0.857 80 N CB 0.508 38.659 38.487 -0.562 0.000 0.997 80 N HN 0.591 nan 8.380 nan 0.000 0.426 81 E N 0.403 120.614 120.200 0.018 0.000 2.092 81 E HA 0.022 4.367 4.350 -0.009 0.000 0.271 81 E C -0.985 175.782 176.600 0.278 0.000 0.919 81 E CA -0.760 55.759 56.400 0.198 0.000 0.760 81 E CB 0.696 30.443 29.700 0.077 0.000 1.106 81 E HN 0.147 nan 8.360 nan 0.000 0.408 82 W N 7.519 128.949 121.300 0.217 0.000 2.287 82 W HA 0.398 5.052 4.660 -0.009 0.000 0.313 82 W C -1.165 175.268 176.519 -0.143 0.000 1.267 82 W CA -0.795 56.493 57.345 -0.096 0.000 1.201 82 W CB 0.323 29.369 29.460 -0.691 0.000 1.196 82 W HN 0.553 nan 8.180 nan 0.000 0.536 83 I N 3.538 123.986 120.570 -0.204 0.000 2.644 83 I HA 0.566 4.731 4.170 -0.009 0.000 0.291 83 I C -0.885 175.146 176.117 -0.143 0.000 1.180 83 I CA -0.466 60.803 61.300 -0.052 0.000 1.040 83 I CB 2.086 40.061 38.000 -0.042 0.000 1.255 83 I HN 0.256 nan 8.210 nan 0.000 0.422 84 T N 0.831 115.382 114.554 -0.006 0.000 2.841 84 T HA 0.524 4.869 4.350 -0.009 0.000 0.285 84 T C 0.239 174.931 174.700 -0.013 0.000 0.991 84 T CA -0.615 61.482 62.100 -0.007 0.000 0.966 84 T CB 2.073 70.992 68.868 0.085 0.000 0.962 84 T HN 0.771 nan 8.240 nan 0.000 0.438 85 E N 1.075 121.263 120.200 -0.021 0.000 2.051 85 E HA 0.012 4.357 4.350 -0.009 0.000 0.189 85 E C 0.789 177.384 176.600 -0.009 0.000 0.979 85 E CA 0.504 56.894 56.400 -0.016 0.000 0.803 85 E CB 0.238 29.927 29.700 -0.018 0.000 0.761 85 E HN 0.408 nan 8.360 nan 0.000 0.451 86 K N 1.344 121.742 120.400 -0.003 0.000 2.464 86 K HA 0.387 4.702 4.320 -0.009 0.000 0.252 86 K C -1.279 175.327 176.600 0.011 0.000 1.000 86 K CA -0.267 56.022 56.287 0.003 0.000 0.951 86 K CB 1.235 33.739 32.500 0.006 0.000 1.183 86 K HN -0.010 nan 8.250 nan 0.000 0.445 87 A N 4.093 126.918 122.820 0.008 0.000 2.322 87 A HA 0.427 4.742 4.320 -0.009 0.000 0.269 87 A C -0.515 177.087 177.584 0.029 0.000 1.094 87 A CA -0.241 51.805 52.037 0.015 0.000 0.807 87 A CB 0.445 19.441 19.000 -0.006 0.000 1.047 87 A HN 0.792 nan 8.150 nan 0.000 0.487 88 E N 0.254 120.483 120.200 0.047 0.000 2.369 88 E HA 0.506 4.850 4.350 -0.009 0.000 0.270 88 E C 0.409 177.058 176.600 0.081 0.000 0.909 88 E CA -0.525 55.911 56.400 0.060 0.000 0.775 88 E CB 1.891 31.629 29.700 0.064 0.000 1.270 88 E HN 0.639 nan 8.360 nan 0.000 0.445 89 A N 0.776 123.648 122.820 0.087 0.000 2.245 89 A HA -0.137 4.177 4.320 -0.009 0.000 0.217 89 A C 1.621 179.290 177.584 0.140 0.000 1.171 89 A CA 1.761 53.865 52.037 0.112 0.000 0.688 89 A CB -0.916 18.148 19.000 0.107 0.000 0.781 89 A HN 0.586 nan 8.150 nan 0.000 0.479 90 T N -3.946 110.690 114.554 0.136 0.000 3.278 90 T HA 0.207 4.551 4.350 -0.009 0.000 0.251 90 T C 0.642 175.480 174.700 0.230 0.000 1.039 90 T CA 0.492 62.691 62.100 0.165 0.000 0.935 90 T CB -0.332 68.618 68.868 0.137 0.000 1.034 90 T HN 0.446 nan 8.240 nan 0.000 0.575 91 N N 0.173 118.989 118.700 0.194 0.000 2.273 91 N HA 0.120 4.854 4.740 -0.009 0.000 0.192 91 N C -0.089 175.521 175.510 0.166 0.000 1.132 91 N CA -0.008 53.127 53.050 0.142 0.000 0.887 91 N CB 0.523 39.030 38.487 0.033 0.000 1.048 91 N HN 0.181 nan 8.380 nan 0.000 0.490 92 T N 0.708 115.379 114.554 0.195 0.000 2.822 92 T HA 0.372 4.716 4.350 -0.009 0.000 0.288 92 T C 0.616 175.427 174.700 0.186 0.000 0.991 92 T CA 0.701 62.918 62.100 0.195 0.000 1.176 92 T CB 0.303 69.325 68.868 0.257 0.000 0.951 92 T HN 0.410 nan 8.240 nan 0.000 0.526 93 G N 2.535 111.311 108.800 -0.040 0.000 2.619 93 G HA2 0.512 4.466 3.960 -0.009 0.000 0.146 93 G HA3 0.512 4.466 3.960 -0.009 0.000 0.146 93 G C -1.404 172.870 174.900 -1.043 0.000 1.192 93 G CA -0.667 44.250 45.100 -0.304 0.000 1.063 93 G HN 0.621 nan 8.290 nan 0.000 0.538 94 K N 0.453 120.492 120.400 -0.602 0.000 2.690 94 K HA 0.491 4.805 4.320 -0.009 0.000 0.243 94 K C -1.801 174.598 176.600 -0.336 0.000 0.982 94 K CA -0.575 55.412 56.287 -0.501 0.000 0.955 94 K CB 0.990 33.257 32.500 -0.389 0.000 1.185 94 K HN 0.431 nan 8.250 nan 0.000 0.467 95 Y N 2.105 122.223 120.300 -0.303 0.000 2.452 95 Y HA 0.176 4.720 4.550 -0.009 0.000 0.348 95 Y C 0.295 176.180 175.900 -0.025 0.000 0.985 95 Y CA -0.082 57.784 58.100 -0.389 0.000 1.214 95 Y CB 1.529 39.443 38.460 -0.909 0.000 1.136 95 Y HN 0.320 nan 8.280 nan 0.000 0.523 96 T N 3.423 118.134 114.554 0.261 0.000 2.779 96 T HA 0.252 4.596 4.350 -0.009 0.000 0.280 96 T C -0.880 174.156 174.700 0.560 0.000 0.987 96 T CA -0.550 61.767 62.100 0.363 0.000 0.966 96 T CB 0.818 69.784 68.868 0.164 0.000 0.933 96 T HN 0.694 nan 8.240 nan 0.000 0.442 97 c N 5.186 123.989 118.600 0.338 0.000 2.281 97 c HA 0.729 5.294 4.570 -0.009 0.000 0.325 97 c C 0.585 174.639 174.090 -0.060 0.000 1.282 97 c CA -0.408 55.866 56.329 -0.091 0.000 1.640 97 c CB -1.139 41.080 42.510 -0.486 0.000 2.288 97 c HN 1.015 nan 8.230 nan 0.000 0.507 98 T N 3.702 118.183 114.554 -0.122 0.000 2.855 98 T HA 0.391 4.735 4.350 -0.009 0.000 0.281 98 T C -0.097 174.488 174.700 -0.192 0.000 1.007 98 T CA -0.624 61.404 62.100 -0.119 0.000 1.009 98 T CB 1.252 70.064 68.868 -0.092 0.000 0.983 98 T HN 0.739 nan 8.240 nan 0.000 0.455 99 N N 0.742 119.361 118.700 -0.135 0.000 2.364 99 N HA 0.199 4.933 4.740 -0.009 0.000 0.264 99 N C 0.736 176.171 175.510 -0.125 0.000 1.263 99 N CA -0.705 52.252 53.050 -0.156 0.000 0.959 99 N CB 1.253 39.639 38.487 -0.168 0.000 1.204 99 N HN 0.794 nan 8.380 nan 0.000 0.550 100 K N -0.253 120.082 120.400 -0.109 0.000 2.444 100 K HA 0.070 4.384 4.320 -0.009 0.000 0.193 100 K C 0.535 177.260 176.600 0.209 0.000 1.024 100 K CA 0.478 56.779 56.287 0.024 0.000 1.077 100 K CB 0.059 32.594 32.500 0.059 0.000 0.833 100 K HN 0.550 nan 8.250 nan 0.000 0.517 101 H N -1.729 117.320 119.070 -0.036 0.000 2.586 101 H HA 0.152 4.703 4.556 -0.009 0.000 0.273 101 H C 0.584 175.897 175.328 -0.024 0.000 0.997 101 H CA 0.121 56.154 56.048 -0.025 0.000 1.177 101 H CB 1.092 30.843 29.762 -0.017 0.000 1.471 101 H HN 0.407 nan 8.280 nan 0.000 0.538 102 G N 1.248 110.097 108.800 0.082 0.000 2.134 102 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.209 102 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.209 102 G C -0.081 174.833 174.900 0.024 0.000 0.993 102 G CA -0.218 44.902 45.100 0.034 0.000 0.669 102 G HN 0.146 nan 8.290 nan 0.000 0.519 103 L N 0.390 121.622 121.223 0.014 0.000 2.331 103 L HA 0.892 5.227 4.340 -0.009 0.000 0.268 103 L C 0.710 177.569 176.870 -0.018 0.000 1.015 103 L CA -0.269 54.572 54.840 0.002 0.000 0.807 103 L CB 1.939 43.997 42.059 -0.002 0.000 1.293 103 L HN 0.669 nan 8.230 nan 0.000 0.451 104 S N -0.281 115.416 115.700 -0.005 0.000 2.597 104 S HA 0.393 4.857 4.470 -0.009 0.000 0.274 104 S C -1.393 173.222 174.600 0.025 0.000 1.132 104 S CA -1.032 57.168 58.200 0.000 0.000 0.835 104 S CB 1.923 65.129 63.200 0.010 0.000 1.092 104 S HN 0.749 nan 8.310 nan 0.000 0.457 105 N N -0.362 118.364 118.700 0.043 0.000 2.284 105 N HA 0.801 5.535 4.740 -0.009 0.000 0.289 105 N C -1.719 173.869 175.510 0.130 0.000 1.179 105 N CA -0.527 52.566 53.050 0.071 0.000 0.774 105 N CB 2.010 40.533 38.487 0.060 0.000 1.548 105 N HN 1.002 nan 8.380 nan 0.000 0.473 106 S N 1.133 116.916 115.700 0.138 0.000 2.543 106 S HA 0.496 4.961 4.470 -0.009 0.000 0.274 106 S C -1.088 173.587 174.600 0.125 0.000 1.149 106 S CA -0.946 57.362 58.200 0.182 0.000 0.866 106 S CB 1.303 64.596 63.200 0.154 0.000 1.111 106 S HN 0.489 nan 8.310 nan 0.000 0.457 107 I N -0.449 120.184 120.570 0.105 0.000 2.693 107 I HA 0.656 4.820 4.170 -0.009 0.000 0.303 107 I C -1.482 174.649 176.117 0.024 0.000 1.025 107 I CA -1.234 60.100 61.300 0.056 0.000 1.086 107 I CB 1.111 39.119 38.000 0.013 0.000 1.268 107 I HN 0.891 nan 8.210 nan 0.000 0.440 108 Y N 4.107 124.361 120.300 -0.077 0.000 2.326 108 Y HA 0.578 5.122 4.550 -0.009 0.000 0.337 108 Y C -0.571 175.180 175.900 -0.248 0.000 1.023 108 Y CA -0.504 57.492 58.100 -0.173 0.000 1.143 108 Y CB 1.313 39.602 38.460 -0.285 0.000 1.183 108 Y HN 0.423 nan 8.280 nan 0.000 0.485 109 V N 7.682 127.539 119.914 -0.096 0.000 2.384 109 V HA 0.291 4.405 4.120 -0.009 0.000 0.287 109 V C -0.813 175.287 176.094 0.009 0.000 1.020 109 V CA -0.845 61.413 62.300 -0.069 0.000 0.850 109 V CB 0.681 32.363 31.823 -0.235 0.000 0.987 109 V HN 0.505 nan 8.190 nan 0.000 0.436 110 F N 3.817 123.867 119.950 0.168 0.000 2.410 110 F HA 0.522 5.044 4.527 -0.009 0.000 0.349 110 F C 0.229 176.055 175.800 0.043 0.000 1.117 110 F CA -0.609 57.465 58.000 0.123 0.000 1.104 110 F CB 1.845 40.871 39.000 0.044 0.000 1.122 110 F HN 0.274 nan 8.300 nan 0.000 0.483 111 V N 6.673 126.730 119.914 0.239 0.000 2.284 111 V HA 0.415 4.530 4.120 -0.009 0.000 0.274 111 V C -0.195 175.961 176.094 0.102 0.000 1.023 111 V CA -0.767 61.606 62.300 0.122 0.000 0.808 111 V CB 0.276 32.147 31.823 0.080 0.000 1.035 111 V HN 0.770 nan 8.190 nan 0.000 0.445 112 R N 3.151 123.690 120.500 0.064 0.000 2.401 112 R HA 0.454 4.788 4.340 -0.009 0.000 0.299 112 R C -0.844 175.466 176.300 0.018 0.000 1.064 112 R CA -0.178 55.934 56.100 0.020 0.000 1.000 112 R CB 0.833 31.120 30.300 -0.022 0.000 0.973 112 R HN 0.580 nan 8.270 nan 0.000 0.438 113 D N 4.557 124.968 120.400 0.019 0.000 2.542 113 D HA 0.208 4.843 4.640 -0.009 0.000 0.252 113 D C -1.731 174.578 176.300 0.015 0.000 1.222 113 D CA -2.642 51.373 54.000 0.024 0.000 0.895 113 D CB 1.982 42.808 40.800 0.043 0.000 1.207 113 D HN 0.395 nan 8.370 nan 0.000 0.558 114 P HA -0.106 nan 4.420 nan 0.000 0.226 114 P C 0.811 178.125 177.300 0.023 0.000 1.146 114 P CA 0.547 63.650 63.100 0.005 0.000 0.773 114 P CB 0.488 32.190 31.700 0.004 0.000 0.772 115 A N 0.648 123.488 122.820 0.034 0.000 1.844 115 A HA 0.006 4.321 4.320 -0.009 0.000 0.212 115 A C 1.314 178.942 177.584 0.073 0.000 1.221 115 A CA 0.907 52.974 52.037 0.049 0.000 0.607 115 A CB -0.490 18.538 19.000 0.047 0.000 0.878 115 A HN 0.107 nan 8.150 nan 0.000 0.451 116 K N -0.189 120.258 120.400 0.078 0.000 2.240 116 K HA 0.568 4.883 4.320 -0.009 0.000 0.271 116 K C -0.426 176.220 176.600 0.076 0.000 1.018 116 K CA 0.267 56.623 56.287 0.115 0.000 0.874 116 K CB 1.393 33.966 32.500 0.122 0.000 1.098 116 K HN 0.257 nan 8.250 nan 0.000 0.458 117 L N 3.393 124.656 121.223 0.067 0.000 3.168 117 L HA 0.506 4.840 4.340 -0.009 0.000 0.277 117 L C -0.657 175.981 176.870 -0.386 0.000 1.245 117 L CA -0.135 54.607 54.840 -0.163 0.000 1.035 117 L CB -0.527 41.389 42.059 -0.238 0.000 1.399 117 L HN 0.591 nan 8.230 nan 0.000 0.580 118 F N -1.124 118.897 119.950 0.119 0.000 2.650 118 F HA 0.759 5.281 4.527 -0.009 0.000 0.310 118 F C -0.596 175.297 175.800 0.154 0.000 1.112 118 F CA -1.153 56.942 58.000 0.159 0.000 0.986 118 F CB 1.989 41.099 39.000 0.184 0.000 1.285 118 F HN -0.114 nan 8.300 nan 0.000 0.440 119 L N 3.835 125.289 121.223 0.386 0.000 2.362 119 L HA 0.936 5.271 4.340 -0.009 0.000 0.271 119 L C -0.998 176.046 176.870 0.290 0.000 1.002 119 L CA -1.213 53.789 54.840 0.270 0.000 0.818 119 L CB 2.137 44.328 42.059 0.221 0.000 1.298 119 L HN 0.509 nan 8.230 nan 0.000 0.420 120 V N -1.351 118.695 119.914 0.219 0.000 3.087 120 V HA 0.530 4.645 4.120 -0.009 0.000 0.306 120 V C -1.424 174.764 176.094 0.156 0.000 1.187 120 V CA -0.784 61.664 62.300 0.247 0.000 0.999 120 V CB 2.363 34.349 31.823 0.271 0.000 1.049 120 V HN 0.727 nan 8.190 nan 0.000 0.431 121 D N 2.240 122.772 120.400 0.221 0.000 2.477 121 D HA 0.341 4.976 4.640 -0.009 0.000 0.239 121 D C 1.204 177.603 176.300 0.164 0.000 1.102 121 D CA -0.554 53.535 54.000 0.149 0.000 0.901 121 D CB 1.052 41.944 40.800 0.154 0.000 1.026 121 D HN 0.699 nan 8.370 nan 0.000 0.515 122 R N 1.876 122.342 120.500 -0.056 0.000 2.386 122 R HA 0.066 4.401 4.340 -0.009 0.000 0.216 122 R C 0.204 176.466 176.300 -0.064 0.000 1.119 122 R CA -0.211 55.709 56.100 -0.299 0.000 1.158 122 R CB -0.396 29.640 30.300 -0.440 0.000 1.057 122 R HN 0.170 nan 8.270 nan 0.000 0.489 123 S N 1.071 116.832 115.700 0.102 0.000 2.541 123 S HA 0.524 4.989 4.470 -0.009 0.000 0.283 123 S C -0.676 174.072 174.600 0.246 0.000 1.196 123 S CA -0.817 57.493 58.200 0.184 0.000 1.062 123 S CB 1.048 64.372 63.200 0.206 0.000 1.009 123 S HN 0.451 nan 8.310 nan 0.000 0.502 124 L N 5.379 126.730 121.223 0.213 0.000 2.752 124 L HA 0.447 4.781 4.340 -0.009 0.000 0.257 124 L C -2.165 174.710 176.870 0.008 0.000 0.968 124 L CA -0.497 54.446 54.840 0.170 0.000 0.953 124 L CB 0.615 42.766 42.059 0.154 0.000 1.286 124 L HN 0.819 nan 8.230 nan 0.000 0.443 125 Y N 2.480 122.803 120.300 0.038 0.000 2.587 125 Y HA 0.900 5.445 4.550 -0.009 0.000 0.337 125 Y C 0.732 176.639 175.900 0.011 0.000 1.065 125 Y CA -0.709 57.405 58.100 0.024 0.000 1.126 125 Y CB 2.501 40.970 38.460 0.015 0.000 1.279 125 Y HN 0.521 nan 8.280 nan 0.000 0.489 126 G N 1.517 110.400 108.800 0.138 0.000 2.733 126 G HA2 0.427 4.382 3.960 -0.009 0.000 0.297 126 G HA3 0.427 4.382 3.960 -0.009 0.000 0.297 126 G C -2.151 172.775 174.900 0.043 0.000 1.452 126 G CA -1.005 44.135 45.100 0.067 0.000 0.940 126 G HN 0.419 nan 8.290 nan 0.000 0.547 127 K N 0.649 121.067 120.400 0.029 0.000 2.102 127 K HA 0.441 4.755 4.320 -0.009 0.000 0.244 127 K C 0.479 177.071 176.600 -0.013 0.000 1.021 127 K CA -0.488 55.811 56.287 0.020 0.000 0.913 127 K CB 0.910 33.427 32.500 0.028 0.000 1.062 127 K HN 0.489 nan 8.250 nan 0.000 0.485 128 E N 0.767 120.954 120.200 -0.023 0.000 2.383 128 E HA -0.030 4.314 4.350 -0.009 0.000 0.264 128 E C -0.516 176.060 176.600 -0.041 0.000 1.050 128 E CA 0.373 56.741 56.400 -0.054 0.000 0.896 128 E CB 0.367 30.015 29.700 -0.086 0.000 0.982 128 E HN 0.694 nan 8.360 nan 0.000 0.424 129 D N 0.824 121.189 120.400 -0.058 0.000 2.921 129 D HA -0.191 4.444 4.640 -0.009 0.000 0.202 129 D C -0.150 176.126 176.300 -0.041 0.000 1.082 129 D CA 1.184 55.157 54.000 -0.045 0.000 1.014 129 D CB -0.975 39.814 40.800 -0.018 0.000 1.120 129 D HN 0.250 nan 8.370 nan 0.000 0.416 130 S N 0.094 115.770 115.700 -0.040 0.000 2.652 130 S HA 0.364 4.828 4.470 -0.009 0.000 0.267 130 S C 0.164 174.737 174.600 -0.046 0.000 1.201 130 S CA -0.526 57.657 58.200 -0.029 0.000 0.996 130 S CB 1.361 64.554 63.200 -0.012 0.000 1.054 130 S HN 0.040 nan 8.310 nan 0.000 0.561 131 D N 0.472 120.854 120.400 -0.030 0.000 2.326 131 D HA 0.692 5.326 4.640 -0.009 0.000 0.248 131 D C -0.850 175.434 176.300 -0.026 0.000 1.001 131 D CA 0.000 53.980 54.000 -0.034 0.000 0.961 131 D CB 1.695 42.485 40.800 -0.016 0.000 1.183 131 D HN 0.337 nan 8.370 nan 0.000 0.502 132 T N 0.913 115.449 114.554 -0.030 0.000 3.105 132 T HA 0.229 4.574 4.350 -0.009 0.000 0.321 132 T C -0.858 173.824 174.700 -0.029 0.000 1.135 132 T CA -0.642 61.446 62.100 -0.019 0.000 1.053 132 T CB 1.160 70.016 68.868 -0.021 0.000 1.133 132 T HN 0.111 nan 8.240 nan 0.000 0.463 133 L N 4.050 125.264 121.223 -0.016 0.000 2.290 133 L HA 0.480 4.815 4.340 -0.009 0.000 0.284 133 L C -0.397 176.421 176.870 -0.086 0.000 1.078 133 L CA -0.362 54.457 54.840 -0.035 0.000 0.815 133 L CB 1.050 43.109 42.059 0.001 0.000 1.162 133 L HN 0.465 nan 8.230 nan 0.000 0.435 134 V N 6.808 126.604 119.914 -0.198 0.000 2.356 134 V HA 0.185 4.300 4.120 -0.009 0.000 0.258 134 V C 0.939 176.789 176.094 -0.406 0.000 1.065 134 V CA -0.701 61.346 62.300 -0.421 0.000 0.935 134 V CB 0.491 31.938 31.823 -0.627 0.000 1.061 134 V HN 0.669 nan 8.190 nan 0.000 0.484 135 R N 3.444 123.828 120.500 -0.194 0.000 4.885 135 R HA -0.046 4.288 4.340 -0.009 0.000 0.170 135 R C 0.268 176.636 176.300 0.114 0.000 2.294 135 R CA 0.077 56.199 56.100 0.038 0.000 1.799 135 R CB -1.368 29.055 30.300 0.205 0.000 1.269 135 R HN 0.774 nan 8.270 nan 0.000 0.786 136 c N -0.600 117.992 118.600 -0.014 0.000 2.787 136 c HA 0.449 5.013 4.570 -0.009 0.000 0.265 136 c C -2.198 172.152 174.090 0.434 0.000 1.190 136 c CA -2.933 53.537 56.329 0.235 0.000 1.616 136 c CB 0.840 43.380 42.510 0.051 0.000 1.732 136 c HN 0.260 nan 8.230 nan 0.000 0.433 137 P HA 0.295 nan 4.420 nan 0.000 0.275 137 P C -0.334 177.142 177.300 0.292 0.000 1.228 137 P CA 0.151 63.450 63.100 0.331 0.000 0.786 137 P CB 1.367 33.224 31.700 0.262 0.000 0.927 138 L N 2.082 123.374 121.223 0.115 0.000 2.418 138 L HA 0.227 4.561 4.340 -0.009 0.000 0.265 138 L C 1.768 178.700 176.870 0.103 0.000 1.143 138 L CA -0.213 54.584 54.840 -0.070 0.000 0.809 138 L CB 0.140 41.964 42.059 -0.392 0.000 1.124 138 L HN 0.384 nan 8.230 nan 0.000 0.456 139 T N -2.059 112.494 114.554 -0.003 0.000 3.033 139 T HA 0.003 4.348 4.350 -0.009 0.000 0.248 139 T C 0.195 174.914 174.700 0.031 0.000 1.040 139 T CA 0.347 62.513 62.100 0.110 0.000 1.133 139 T CB 0.104 69.001 68.868 0.049 0.000 0.895 139 T HN 0.519 nan 8.240 nan 0.000 0.465 140 D N 1.739 122.012 120.400 -0.212 0.000 2.481 140 D HA 0.234 4.869 4.640 -0.009 0.000 0.246 140 D C -1.833 174.101 176.300 -0.610 0.000 1.109 140 D CA -2.307 51.480 54.000 -0.355 0.000 0.845 140 D CB 2.541 43.202 40.800 -0.231 0.000 1.160 140 D HN -0.037 nan 8.370 nan 0.000 0.534 141 P HA -0.059 nan 4.420 nan 0.000 0.219 141 P C -0.192 176.796 177.300 -0.521 0.000 1.150 141 P CA 0.589 63.092 63.100 -0.995 0.000 0.814 141 P CB 0.442 31.263 31.700 -1.464 0.000 0.787 142 E N 0.653 120.612 120.200 -0.401 0.000 1.791 142 E HA 0.307 4.651 4.350 -0.009 0.000 0.263 142 E C -0.593 175.883 176.600 -0.207 0.000 1.213 142 E CA -0.197 56.057 56.400 -0.244 0.000 0.991 142 E CB 0.291 29.882 29.700 -0.181 0.000 1.068 142 E HN 0.010 nan 8.360 nan 0.000 0.417 143 V N 2.155 121.951 119.914 -0.195 0.000 2.971 143 V HA 0.064 4.179 4.120 -0.009 0.000 0.309 143 V C 0.949 176.993 176.094 -0.083 0.000 1.130 143 V CA -0.598 61.614 62.300 -0.145 0.000 0.964 143 V CB 2.258 33.968 31.823 -0.190 0.000 1.029 143 V HN 0.598 nan 8.190 nan 0.000 0.427 144 T N 1.201 115.731 114.554 -0.040 0.000 2.612 144 T HA -0.074 4.270 4.350 -0.009 0.000 0.259 144 T C 0.752 175.472 174.700 0.033 0.000 1.065 144 T CA 1.708 63.805 62.100 -0.005 0.000 1.167 144 T CB -0.044 68.826 68.868 0.005 0.000 0.863 144 T HN 0.590 nan 8.240 nan 0.000 0.407 145 S N 0.285 116.026 115.700 0.068 0.000 2.756 145 S HA 0.443 4.908 4.470 -0.009 0.000 0.303 145 S C -1.646 173.088 174.600 0.224 0.000 1.135 145 S CA -0.789 57.489 58.200 0.129 0.000 1.066 145 S CB 0.266 63.533 63.200 0.112 0.000 1.008 145 S HN 0.316 nan 8.310 nan 0.000 0.482 146 Y N 4.928 125.275 120.300 0.079 0.000 2.404 146 Y HA 0.577 5.121 4.550 -0.009 0.000 0.344 146 Y C 0.085 176.092 175.900 0.177 0.000 0.995 146 Y CA -0.534 57.634 58.100 0.114 0.000 1.201 146 Y CB 0.406 38.916 38.460 0.084 0.000 1.151 146 Y HN 0.738 nan 8.280 nan 0.000 0.517 147 S N 4.937 120.684 115.700 0.078 0.000 2.570 147 S HA 0.526 4.990 4.470 -0.009 0.000 0.270 147 S C -1.780 172.652 174.600 -0.279 0.000 1.149 147 S CA -1.096 57.142 58.200 0.064 0.000 0.837 147 S CB 1.831 65.177 63.200 0.242 0.000 1.124 147 S HN 0.511 nan 8.310 nan 0.000 0.465 148 L N 1.606 122.386 121.223 -0.740 0.000 2.257 148 L HA 0.585 4.919 4.340 -0.009 0.000 0.290 148 L C -0.411 176.272 176.870 -0.311 0.000 1.044 148 L CA 0.149 54.524 54.840 -0.776 0.000 0.810 148 L CB 0.363 41.546 42.059 -1.459 0.000 1.193 148 L HN 0.737 nan 8.230 nan 0.000 0.425 149 K N 2.876 123.199 120.400 -0.129 0.000 2.166 149 K HA 0.642 4.956 4.320 -0.009 0.000 0.245 149 K C 0.306 176.925 176.600 0.032 0.000 0.967 149 K CA -0.624 55.659 56.287 -0.006 0.000 0.863 149 K CB 1.314 33.828 32.500 0.024 0.000 1.107 149 K HN 0.795 nan 8.250 nan 0.000 0.436 150 G N 0.092 108.919 108.800 0.045 0.000 2.661 150 G HA2 0.019 3.973 3.960 -0.009 0.000 0.272 150 G HA3 0.019 3.973 3.960 -0.009 0.000 0.272 150 G C -0.764 174.203 174.900 0.111 0.000 1.296 150 G CA -0.256 44.876 45.100 0.052 0.000 0.998 150 G HN 0.634 nan 8.290 nan 0.000 0.553 151 c N -0.689 117.976 118.600 0.109 0.000 2.432 151 c HA 0.635 5.199 4.570 -0.009 0.000 0.334 151 c C -0.086 174.064 174.090 0.100 0.000 1.155 151 c CA -0.322 56.130 56.329 0.204 0.000 1.335 151 c CB 0.346 42.944 42.510 0.146 0.000 1.964 151 c HN 1.120 nan 8.230 nan 0.000 0.444 152 Q N 4.078 123.924 119.800 0.076 0.000 2.441 152 Q HA 0.013 4.348 4.340 -0.009 0.000 0.300 152 Q C 0.876 176.881 176.000 0.009 0.000 1.419 152 Q CA 2.092 57.912 55.803 0.028 0.000 0.751 152 Q CB -1.242 27.515 28.738 0.031 0.000 1.107 152 Q HN 2.696 nan 8.270 nan 0.000 0.385 153 G N -1.917 106.882 108.800 -0.000 0.000 4.039 153 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.220 153 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.220 153 G C 0.551 175.454 174.900 0.005 0.000 1.391 153 G CA 1.242 46.340 45.100 -0.002 0.000 0.920 153 G HN 1.631 nan 8.290 nan 0.000 0.599 154 K N 3.180 123.584 120.400 0.006 0.000 2.604 154 K HA 0.375 4.690 4.320 -0.009 0.000 0.278 154 K C -1.296 175.310 176.600 0.010 0.000 0.975 154 K CA 0.980 57.270 56.287 0.004 0.000 1.066 154 K CB -0.968 31.532 32.500 0.000 0.000 0.840 154 K HN 0.855 nan 8.250 nan 0.000 0.491 155 P HA 0.422 nan 4.420 nan 0.000 0.296 155 P C -0.436 176.871 177.300 0.011 0.000 1.301 155 P CA -0.730 62.379 63.100 0.015 0.000 0.862 155 P CB 0.711 32.419 31.700 0.013 0.000 1.046 156 L N 3.766 125.006 121.223 0.028 0.000 2.492 156 L HA 0.130 4.465 4.340 -0.009 0.000 0.280 156 L C -1.392 175.480 176.870 0.002 0.000 1.240 156 L CA -1.470 53.385 54.840 0.025 0.000 0.831 156 L CB -0.877 41.229 42.059 0.079 0.000 1.100 156 L HN 0.304 nan 8.230 nan 0.000 0.505 157 P HA 0.025 nan 4.420 nan 0.000 0.268 157 P C -0.294 177.001 177.300 -0.007 0.000 1.204 157 P CA -0.358 62.694 63.100 -0.081 0.000 0.768 157 P CB 0.521 32.072 31.700 -0.249 0.000 0.842 158 K N 1.633 122.031 120.400 -0.004 0.000 2.281 158 K HA -0.194 4.121 4.320 -0.009 0.000 0.203 158 K C 1.370 177.993 176.600 0.037 0.000 1.046 158 K CA 1.171 57.469 56.287 0.019 0.000 0.938 158 K CB -0.338 32.168 32.500 0.009 0.000 0.737 158 K HN 0.256 nan 8.250 nan 0.000 0.458 159 D N 1.424 121.847 120.400 0.038 0.000 2.091 159 D HA -0.088 4.547 4.640 -0.009 0.000 0.199 159 D C 0.717 177.120 176.300 0.172 0.000 0.980 159 D CA 0.292 54.344 54.000 0.088 0.000 0.831 159 D CB -0.035 40.818 40.800 0.087 0.000 0.987 159 D HN 0.259 nan 8.370 nan 0.000 0.460 160 L N 0.756 122.145 121.223 0.276 0.000 2.543 160 L HA 0.231 4.565 4.340 -0.009 0.000 0.285 160 L C 0.028 177.034 176.870 0.228 0.000 1.236 160 L CA 0.163 55.244 54.840 0.402 0.000 0.871 160 L CB 0.341 42.777 42.059 0.628 0.000 1.121 160 L HN 0.029 nan 8.230 nan 0.000 0.501 161 R N 4.950 125.552 120.500 0.171 0.000 2.621 161 R HA 0.670 5.005 4.340 -0.009 0.000 0.284 161 R C -1.381 174.986 176.300 0.112 0.000 0.998 161 R CA -0.120 56.015 56.100 0.059 0.000 0.895 161 R CB 1.206 31.499 30.300 -0.011 0.000 1.195 161 R HN 0.762 nan 8.270 nan 0.000 0.450 162 F N -0.255 119.693 119.950 -0.004 0.000 2.650 162 F HA 0.852 5.373 4.527 -0.009 0.000 0.320 162 F C -0.197 175.591 175.800 -0.021 0.000 1.091 162 F CA -1.915 56.070 58.000 -0.025 0.000 0.962 162 F CB 1.871 40.844 39.000 -0.045 0.000 1.363 162 F HN 0.596 nan 8.300 nan 0.000 0.482 163 I N -0.134 120.581 120.570 0.242 0.000 2.540 163 I HA 0.473 4.638 4.170 -0.009 0.000 0.280 163 I C -3.025 173.212 176.117 0.199 0.000 1.083 163 I CA -2.104 59.281 61.300 0.142 0.000 1.080 163 I CB 1.600 39.635 38.000 0.059 0.000 1.205 163 I HN 0.336 nan 8.210 nan 0.000 0.459 164 P HA 0.174 nan 4.420 nan 0.000 0.271 164 P C -0.984 176.487 177.300 0.284 0.000 1.233 164 P CA 0.275 63.519 63.100 0.241 0.000 0.789 164 P CB 1.132 33.016 31.700 0.306 0.000 0.951 165 D N 1.127 121.759 120.400 0.388 0.000 2.312 165 D HA 0.115 4.750 4.640 -0.009 0.000 0.229 165 D C -2.077 174.358 176.300 0.226 0.000 1.337 165 D CA -1.705 52.437 54.000 0.238 0.000 0.964 165 D CB 0.595 41.485 40.800 0.150 0.000 1.456 165 D HN 0.050 nan 8.370 nan 0.000 0.547 166 P HA -0.151 nan 4.420 nan 0.000 0.229 166 P C 0.349 177.658 177.300 0.014 0.000 1.147 166 P CA 0.749 63.761 63.100 -0.147 0.000 0.766 166 P CB 0.222 31.750 31.700 -0.287 0.000 0.775 167 K N -1.736 118.685 120.400 0.036 0.000 2.414 167 K HA 0.399 4.713 4.320 -0.009 0.000 0.204 167 K C 1.092 177.786 176.600 0.156 0.000 1.026 167 K CA 0.046 56.360 56.287 0.044 0.000 1.108 167 K CB 0.864 33.331 32.500 -0.054 0.000 0.855 167 K HN 0.043 nan 8.250 nan 0.000 0.517 168 A N -0.081 122.836 122.820 0.163 0.000 1.677 168 A HA 0.675 4.989 4.320 -0.009 0.000 0.149 168 A C 0.477 178.163 177.584 0.171 0.000 1.624 168 A CA 0.464 52.589 52.037 0.148 0.000 1.596 168 A CB 0.434 19.502 19.000 0.114 0.000 1.396 168 A HN 0.252 nan 8.150 nan 0.000 1.088 169 G N -1.065 107.842 108.800 0.178 0.000 2.393 169 G HA2 0.486 4.441 3.960 -0.009 0.000 0.264 169 G HA3 0.486 4.441 3.960 -0.009 0.000 0.264 169 G C -1.953 172.978 174.900 0.051 0.000 1.221 169 G CA -0.165 45.022 45.100 0.145 0.000 0.912 169 G HN 0.486 nan 8.290 nan 0.000 0.483 170 I N 1.181 121.651 120.570 -0.167 0.000 2.385 170 I HA 0.519 4.684 4.170 -0.009 0.000 0.294 170 I C 0.293 176.349 176.117 -0.102 0.000 0.988 170 I CA -0.546 60.641 61.300 -0.188 0.000 1.265 170 I CB 1.750 39.473 38.000 -0.461 0.000 1.388 170 I HN 0.251 nan 8.210 nan 0.000 0.480 171 M N 7.044 126.652 119.600 0.013 0.000 2.111 171 M HA 0.378 4.852 4.480 -0.009 0.000 0.351 171 M C -0.391 175.934 176.300 0.042 0.000 1.214 171 M CA -0.371 54.940 55.300 0.018 0.000 1.120 171 M CB 0.221 32.847 32.600 0.043 0.000 1.443 171 M HN 0.353 nan 8.290 nan 0.000 0.429 172 I N 3.210 123.772 120.570 -0.013 0.000 2.648 172 I HA 0.050 4.214 4.170 -0.009 0.000 0.284 172 I C 0.938 177.038 176.117 -0.027 0.000 1.153 172 I CA 0.065 61.364 61.300 -0.002 0.000 1.426 172 I CB 0.234 38.196 38.000 -0.064 0.000 1.381 172 I HN 0.575 nan 8.210 nan 0.000 0.571 173 K N 3.222 123.610 120.400 -0.021 0.000 2.206 173 K HA 0.478 4.792 4.320 -0.009 0.000 0.264 173 K C 0.454 176.986 176.600 -0.113 0.000 0.967 173 K CA -0.483 55.776 56.287 -0.047 0.000 0.844 173 K CB 1.291 33.786 32.500 -0.008 0.000 1.099 173 K HN 0.649 nan 8.250 nan 0.000 0.441 174 S N -0.180 115.457 115.700 -0.104 0.000 3.641 174 S HA -0.128 4.336 4.470 -0.009 0.000 0.346 174 S C 0.359 174.822 174.600 -0.227 0.000 1.074 174 S CA 0.383 58.512 58.200 -0.118 0.000 1.026 174 S CB -2.062 61.094 63.200 -0.074 0.000 0.908 174 S HN 1.026 nan 8.310 nan 0.000 0.479 175 V N 1.729 121.467 119.914 -0.293 0.000 2.699 175 V HA -0.157 3.958 4.120 -0.009 0.000 0.296 175 V C 1.003 176.918 176.094 -0.300 0.000 1.030 175 V CA 1.121 63.153 62.300 -0.448 0.000 1.219 175 V CB -0.178 31.502 31.823 -0.238 0.000 0.848 175 V HN 0.385 nan 8.190 nan 0.000 0.468 176 K N 4.989 125.178 120.400 -0.353 0.000 2.106 176 K HA 0.463 4.777 4.320 -0.009 0.000 0.246 176 K C 1.123 177.838 176.600 0.193 0.000 0.987 176 K CA -0.836 55.477 56.287 0.042 0.000 0.904 176 K CB 1.233 33.902 32.500 0.281 0.000 1.071 176 K HN 0.333 nan 8.250 nan 0.000 0.453 177 R N 0.709 121.237 120.500 0.047 0.000 2.083 177 R HA -0.212 4.123 4.340 -0.009 0.000 0.237 177 R C 2.117 178.595 176.300 0.297 0.000 1.137 177 R CA 1.874 57.980 56.100 0.009 0.000 0.951 177 R CB -0.563 29.485 30.300 -0.421 0.000 0.851 177 R HN 0.794 nan 8.270 nan 0.000 0.434 178 A N 0.186 123.142 122.820 0.227 0.000 2.084 178 A HA -0.192 4.122 4.320 -0.009 0.000 0.221 178 A C 1.410 179.054 177.584 0.099 0.000 1.161 178 A CA 1.245 53.365 52.037 0.139 0.000 0.653 178 A CB -0.684 18.316 19.000 -0.002 0.000 0.802 178 A HN 0.459 nan 8.150 nan 0.000 0.457 179 Y N -1.361 119.008 120.300 0.115 0.000 2.529 179 Y HA 0.038 4.583 4.550 -0.009 0.000 0.290 179 Y C 1.180 177.176 175.900 0.160 0.000 1.177 179 Y CA -0.190 57.970 58.100 0.100 0.000 1.305 179 Y CB -0.306 38.194 38.460 0.067 0.000 1.047 179 Y HN 0.424 nan 8.280 nan 0.000 0.522 180 H N 1.838 121.043 119.070 0.225 0.000 2.897 180 H HA 0.040 4.591 4.556 -0.009 0.000 0.347 180 H C 1.038 176.388 175.328 0.037 0.000 1.068 180 H CA -0.163 55.974 56.048 0.148 0.000 1.426 180 H CB 0.425 30.305 29.762 0.198 0.000 1.410 180 H HN 0.175 nan 8.280 nan 0.000 0.597 181 R N 1.208 121.782 120.500 0.123 0.000 4.024 181 R HA -0.235 4.100 4.340 -0.009 0.000 0.391 181 R C 0.406 176.676 176.300 -0.050 0.000 1.157 181 R CA 0.891 56.907 56.100 -0.140 0.000 1.215 181 R CB -2.080 27.986 30.300 -0.390 0.000 1.738 181 R HN 0.721 nan 8.270 nan 0.000 0.566 182 L N 1.975 123.214 121.223 0.028 0.000 2.559 182 L HA -0.000 4.334 4.340 -0.009 0.000 0.282 182 L C 0.888 177.761 176.870 0.004 0.000 1.232 182 L CA 0.393 55.245 54.840 0.019 0.000 0.885 182 L CB 0.336 42.437 42.059 0.070 0.000 1.131 182 L HN 0.414 nan 8.230 nan 0.000 0.498 183 c N 5.608 124.198 118.600 -0.018 0.000 2.382 183 c HA 0.774 5.338 4.570 -0.009 0.000 0.327 183 c C -0.274 173.794 174.090 -0.036 0.000 1.250 183 c CA -1.180 55.125 56.329 -0.041 0.000 1.707 183 c CB 0.889 43.355 42.510 -0.073 0.000 2.272 183 c HN 0.700 nan 8.230 nan 0.000 0.506 184 L N 2.342 123.528 121.223 -0.062 0.000 2.257 184 L HA 0.715 5.050 4.340 -0.009 0.000 0.257 184 L C -0.102 176.674 176.870 -0.157 0.000 1.033 184 L CA -0.257 54.546 54.840 -0.061 0.000 0.835 184 L CB 1.009 43.016 42.059 -0.087 0.000 1.398 184 L HN 0.781 nan 8.230 nan 0.000 0.429 185 H N -0.921 118.124 119.070 -0.042 0.000 2.851 185 H HA 0.281 4.831 4.556 -0.009 0.000 0.372 185 H C -1.140 174.089 175.328 -0.165 0.000 1.158 185 H CA -0.320 55.699 56.048 -0.047 0.000 1.159 185 H CB 2.788 32.516 29.762 -0.057 0.000 1.757 185 H HN 0.548 nan 8.280 nan 0.000 0.546 186 c N 2.397 120.927 118.600 -0.116 0.000 2.285 186 c HA 0.422 4.986 4.570 -0.009 0.000 0.335 186 c C 0.735 174.759 174.090 -0.109 0.000 1.267 186 c CA 0.045 56.211 56.329 -0.272 0.000 1.762 186 c CB -0.389 41.835 42.510 -0.477 0.000 2.365 186 c HN 0.686 nan 8.230 nan 0.000 0.527 187 S N 3.361 119.106 115.700 0.075 0.000 2.621 187 S HA 0.898 5.362 4.470 -0.009 0.000 0.302 187 S C -1.105 173.732 174.600 0.395 0.000 1.093 187 S CA -0.527 57.811 58.200 0.230 0.000 1.017 187 S CB 1.530 64.797 63.200 0.112 0.000 1.077 187 S HN 0.784 nan 8.310 nan 0.000 0.517 188 V N 2.412 122.540 119.914 0.358 0.000 3.077 188 V HA 0.399 4.513 4.120 -0.009 0.000 0.299 188 V C -1.969 174.210 176.094 0.142 0.000 1.276 188 V CA -0.785 61.672 62.300 0.262 0.000 0.993 188 V CB 2.641 34.586 31.823 0.203 0.000 1.076 188 V HN 1.008 nan 8.190 nan 0.000 0.434 189 D N 3.542 123.994 120.400 0.087 0.000 2.381 189 D HA 0.595 5.230 4.640 -0.009 0.000 0.235 189 D C -0.546 175.763 176.300 0.015 0.000 1.068 189 D CA -0.108 53.922 54.000 0.051 0.000 0.832 189 D CB 1.445 42.274 40.800 0.047 0.000 1.101 189 D HN 0.611 nan 8.370 nan 0.000 0.515 190 Q N 1.365 121.170 119.800 0.008 0.000 2.292 190 Q HA 0.459 4.793 4.340 -0.009 0.000 0.270 190 Q C -0.764 175.232 176.000 -0.007 0.000 1.024 190 Q CA -0.757 55.037 55.803 -0.015 0.000 0.768 190 Q CB 1.641 30.359 28.738 -0.034 0.000 1.250 190 Q HN 0.343 nan 8.270 nan 0.000 0.447 191 E N 2.284 122.478 120.200 -0.011 0.000 2.372 191 E HA -0.271 4.073 4.350 -0.009 0.000 0.254 191 E C 0.627 177.227 176.600 -0.000 0.000 1.102 191 E CA 0.430 56.826 56.400 -0.007 0.000 0.740 191 E CB -1.689 28.007 29.700 -0.006 0.000 1.292 191 E HN 1.263 nan 8.360 nan 0.000 0.394 192 G N -0.162 108.639 108.800 0.002 0.000 2.451 192 G HA2 -0.430 3.525 3.960 -0.009 0.000 0.253 192 G HA3 -0.430 3.525 3.960 -0.009 0.000 0.253 192 G C 0.532 175.439 174.900 0.012 0.000 1.033 192 G CA 1.303 46.407 45.100 0.006 0.000 0.633 192 G HN 0.242 nan 8.290 nan 0.000 0.537 193 K N 1.392 121.800 120.400 0.013 0.000 2.205 193 K HA 0.587 4.902 4.320 -0.009 0.000 0.279 193 K C 0.457 177.074 176.600 0.028 0.000 1.027 193 K CA 0.326 56.624 56.287 0.018 0.000 0.932 193 K CB 1.193 33.702 32.500 0.016 0.000 1.032 193 K HN 0.462 nan 8.250 nan 0.000 0.466 194 S N 2.791 118.512 115.700 0.035 0.000 2.442 194 S HA 0.545 5.009 4.470 -0.009 0.000 0.297 194 S C -0.236 174.404 174.600 0.067 0.000 1.131 194 S CA -0.767 57.466 58.200 0.055 0.000 1.092 194 S CB 0.465 63.697 63.200 0.053 0.000 0.998 194 S HN 0.382 nan 8.310 nan 0.000 0.478 195 V N 2.234 122.213 119.914 0.108 0.000 2.732 195 V HA 0.797 4.911 4.120 -0.009 0.000 0.310 195 V C -0.701 175.524 176.094 0.219 0.000 1.053 195 V CA -1.024 61.361 62.300 0.142 0.000 0.957 195 V CB 1.089 33.011 31.823 0.164 0.000 1.018 195 V HN 0.763 nan 8.190 nan 0.000 0.452 196 L N 3.329 124.641 121.223 0.148 0.000 2.330 196 L HA 0.763 5.097 4.340 -0.009 0.000 0.271 196 L C 0.636 177.536 176.870 0.050 0.000 1.013 196 L CA 0.381 55.266 54.840 0.075 0.000 0.816 196 L CB 2.154 44.155 42.059 -0.097 0.000 1.287 196 L HN 1.160 nan 8.230 nan 0.000 0.435 197 S N 0.396 115.975 115.700 -0.200 0.000 2.707 197 S HA 0.537 5.001 4.470 -0.009 0.000 0.276 197 S C 0.091 174.679 174.600 -0.020 0.000 1.179 197 S CA -0.792 57.191 58.200 -0.361 0.000 0.992 197 S CB 0.765 63.412 63.200 -0.921 0.000 1.030 197 S HN 0.556 nan 8.310 nan 0.000 0.554 198 E N 0.854 121.009 120.200 -0.075 0.000 2.470 198 E HA 0.092 4.436 4.350 -0.009 0.000 0.258 198 E C -0.097 176.359 176.600 -0.241 0.000 1.295 198 E CA -0.142 56.190 56.400 -0.114 0.000 1.032 198 E CB 0.254 29.831 29.700 -0.205 0.000 0.980 198 E HN 0.661 nan 8.360 nan 0.000 0.500 199 K N 0.895 121.079 120.400 -0.360 0.000 2.183 199 K HA 0.349 4.663 4.320 -0.009 0.000 0.274 199 K C -1.091 175.192 176.600 -0.527 0.000 1.009 199 K CA -0.391 55.570 56.287 -0.544 0.000 0.888 199 K CB 0.700 32.909 32.500 -0.485 0.000 1.078 199 K HN 0.210 nan 8.250 nan 0.000 0.459 200 F N 2.135 121.900 119.950 -0.309 0.000 2.425 200 F HA 0.428 4.949 4.527 -0.009 0.000 0.331 200 F C 0.618 176.308 175.800 -0.184 0.000 1.085 200 F CA -1.028 56.854 58.000 -0.196 0.000 1.028 200 F CB 1.604 40.500 39.000 -0.173 0.000 1.177 200 F HN 0.515 nan 8.300 nan 0.000 0.487 201 I N 4.727 125.296 120.570 -0.002 0.000 2.944 201 I HA 0.230 4.395 4.170 -0.009 0.000 0.334 201 I C -0.781 175.313 176.117 -0.039 0.000 1.420 201 I CA -0.832 60.441 61.300 -0.044 0.000 0.856 201 I CB 0.049 37.993 38.000 -0.093 0.000 2.091 201 I HN 0.506 nan 8.210 nan 0.000 0.571 202 L N 3.447 124.673 121.223 0.005 0.000 2.987 202 L HA -0.148 4.187 4.340 -0.009 0.000 0.308 202 L C -0.619 176.260 176.870 0.015 0.000 1.140 202 L CA 1.273 56.113 54.840 0.000 0.000 0.889 202 L CB -0.156 41.933 42.059 0.051 0.000 1.285 202 L HN 0.310 nan 8.230 nan 0.000 0.500 203 K N 5.743 126.086 120.400 -0.096 0.000 2.334 203 K HA 0.406 4.720 4.320 -0.009 0.000 0.265 203 K C -0.829 175.711 176.600 -0.100 0.000 1.039 203 K CA -0.871 55.395 56.287 -0.036 0.000 0.920 203 K CB 1.447 33.786 32.500 -0.268 0.000 1.160 203 K HN 0.481 nan 8.250 nan 0.000 0.451 204 V N 3.398 123.221 119.914 -0.150 0.000 2.530 204 V HA 0.184 4.298 4.120 -0.009 0.000 0.282 204 V C 0.566 176.604 176.094 -0.095 0.000 1.048 204 V CA -0.534 61.713 62.300 -0.088 0.000 0.997 204 V CB 0.901 32.767 31.823 0.070 0.000 0.987 204 V HN 0.624 nan 8.190 nan 0.000 0.477 205 R N 7.757 128.263 120.500 0.010 0.000 2.202 205 R HA 0.335 4.669 4.340 -0.009 0.000 0.334 205 R C -2.351 173.970 176.300 0.034 0.000 1.036 205 R CA -1.753 54.377 56.100 0.050 0.000 0.878 205 R CB 1.114 31.451 30.300 0.063 0.000 1.067 205 R HN 0.499 nan 8.270 nan 0.000 0.457 206 P HA -0.012 nan 4.420 nan 0.000 0.268 206 P C -1.251 175.971 177.300 -0.130 0.000 1.208 206 P CA -0.058 62.943 63.100 -0.165 0.000 0.777 206 P CB 1.076 32.649 31.700 -0.211 0.000 0.875 207 A N 3.410 126.154 122.820 -0.128 0.000 2.293 207 A HA 0.481 4.795 4.320 -0.009 0.000 0.312 207 A C -0.296 177.318 177.584 0.049 0.000 1.309 207 A CA -0.732 51.325 52.037 0.033 0.000 0.839 207 A CB -0.528 18.489 19.000 0.028 0.000 1.155 207 A HN 0.303 nan 8.150 nan 0.000 0.501 208 F N 1.709 121.647 119.950 -0.019 0.000 2.514 208 F HA -0.031 4.491 4.527 -0.009 0.000 0.399 208 F C 1.397 177.140 175.800 -0.096 0.000 1.011 208 F CA 0.936 58.901 58.000 -0.058 0.000 1.109 208 F CB 0.183 39.182 39.000 -0.002 0.000 0.980 208 F HN 0.592 nan 8.300 nan 0.000 0.538 209 K N 2.179 122.491 120.400 -0.148 0.000 2.387 209 K HA 0.604 4.918 4.320 -0.009 0.000 0.203 209 K C 0.062 176.103 176.600 -0.932 0.000 1.030 209 K CA 0.025 56.136 56.287 -0.293 0.000 1.099 209 K CB 0.579 33.008 32.500 -0.118 0.000 0.863 209 K HN 0.610 nan 8.250 nan 0.000 0.529 210 A N 0.215 122.394 122.820 -1.068 0.000 2.599 210 A HA 0.404 4.718 4.320 -0.009 0.000 0.294 210 A C -0.750 176.525 177.584 -0.514 0.000 1.055 210 A CA -0.726 50.715 52.037 -0.993 0.000 0.683 210 A CB 0.926 19.670 19.000 -0.426 0.000 1.278 210 A HN -0.087 nan 8.150 nan 0.000 0.412 211 V N 1.925 121.689 119.914 -0.251 0.000 2.963 211 V HA 0.218 4.332 4.120 -0.009 0.000 0.306 211 V C -1.723 174.362 176.094 -0.016 0.000 1.077 211 V CA -0.506 61.785 62.300 -0.014 0.000 1.124 211 V CB 0.329 32.199 31.823 0.079 0.000 0.987 211 V HN 0.837 nan 8.190 nan 0.000 0.487 212 P HA 0.135 nan 4.420 nan 0.000 0.270 212 P C -1.003 176.297 177.300 -0.000 0.000 1.227 212 P CA -0.072 63.034 63.100 0.010 0.000 0.788 212 P CB 0.341 32.035 31.700 -0.009 0.000 0.926 213 V N 1.964 121.879 119.914 0.002 0.000 2.326 213 V HA 0.331 4.445 4.120 -0.009 0.000 0.281 213 V C -0.145 175.946 176.094 -0.004 0.000 1.015 213 V CA -0.459 61.843 62.300 0.002 0.000 0.823 213 V CB 1.587 33.413 31.823 0.004 0.000 1.009 213 V HN 0.279 nan 8.190 nan 0.000 0.436 214 V N 5.615 125.527 119.914 -0.005 0.000 2.540 214 V HA 0.904 5.018 4.120 -0.009 0.000 0.302 214 V C -0.088 176.007 176.094 0.002 0.000 1.035 214 V CA 0.070 62.359 62.300 -0.018 0.000 0.873 214 V CB 2.325 34.126 31.823 -0.037 0.000 0.992 214 V HN 1.019 nan 8.190 nan 0.000 0.428 215 S N 5.007 120.709 115.700 0.002 0.000 2.595 215 S HA 0.835 5.299 4.470 -0.009 0.000 0.281 215 S C -1.048 173.579 174.600 0.045 0.000 1.117 215 S CA -0.741 57.478 58.200 0.031 0.000 0.873 215 S CB 1.783 65.002 63.200 0.032 0.000 1.108 215 S HN 1.163 nan 8.310 nan 0.000 0.477 216 V N 1.909 121.877 119.914 0.090 0.000 2.735 216 V HA 0.527 4.641 4.120 -0.009 0.000 0.310 216 V C 1.280 177.468 176.094 0.156 0.000 1.061 216 V CA 0.075 62.462 62.300 0.145 0.000 0.913 216 V CB 1.940 33.898 31.823 0.225 0.000 1.005 216 V HN 1.302 nan 8.190 nan 0.000 0.428 217 S N 4.488 120.294 115.700 0.177 0.000 2.392 217 S HA -0.079 4.385 4.470 -0.009 0.000 0.225 217 S C 0.870 175.570 174.600 0.167 0.000 1.041 217 S CA 1.707 60.005 58.200 0.162 0.000 1.100 217 S CB -0.623 62.688 63.200 0.185 0.000 1.029 217 S HN 1.495 nan 8.310 nan 0.000 0.424 218 K N 0.527 121.088 120.400 0.268 0.000 2.292 218 K HA 0.894 5.209 4.320 -0.009 0.000 0.257 218 K C 0.898 177.688 176.600 0.315 0.000 0.940 218 K CA -0.350 56.058 56.287 0.202 0.000 0.811 218 K CB 1.062 33.527 32.500 -0.058 0.000 1.120 218 K HN 0.503 nan 8.250 nan 0.000 0.428 219 A N 1.170 124.101 122.820 0.185 0.000 1.845 219 A HA 0.090 4.405 4.320 -0.009 0.000 0.215 219 A C 1.255 178.985 177.584 0.244 0.000 1.195 219 A CA 2.346 54.497 52.037 0.190 0.000 0.616 219 A CB -0.357 18.711 19.000 0.114 0.000 0.832 219 A HN 1.656 nan 8.150 nan 0.000 0.443 220 S N -2.202 113.617 115.700 0.199 0.000 2.557 220 S HA 0.709 5.174 4.470 -0.009 0.000 0.291 220 S C -0.941 173.785 174.600 0.211 0.000 1.116 220 S CA -0.760 57.570 58.200 0.217 0.000 0.992 220 S CB 0.907 64.168 63.200 0.102 0.000 1.028 220 S HN 0.296 nan 8.310 nan 0.000 0.484 221 Y N 1.346 121.632 120.300 -0.024 0.000 2.519 221 Y HA 0.795 5.339 4.550 -0.010 0.000 0.324 221 Y C -0.291 175.554 175.900 -0.092 0.000 1.214 221 Y CA -1.356 56.724 58.100 -0.035 0.000 1.260 221 Y CB 1.553 39.975 38.460 -0.063 0.000 1.311 221 Y HN 0.689 nan 8.280 nan 0.000 0.505 222 L N 3.878 125.154 121.223 0.087 0.000 2.737 222 L HA 0.499 4.834 4.340 -0.009 0.000 0.261 222 L C -1.970 174.990 176.870 0.150 0.000 0.949 222 L CA -0.470 54.352 54.840 -0.029 0.000 0.952 222 L CB 1.235 43.166 42.059 -0.213 0.000 1.337 222 L HN 0.580 nan 8.230 nan 0.000 0.430 223 L N 1.527 122.872 121.223 0.202 0.000 2.415 223 L HA 0.718 5.052 4.340 -0.009 0.000 0.256 223 L C -0.507 176.584 176.870 0.368 0.000 1.010 223 L CA -1.103 53.990 54.840 0.421 0.000 0.826 223 L CB 1.861 44.084 42.059 0.274 0.000 1.405 223 L HN 0.701 nan 8.230 nan 0.000 0.410 224 R N 1.529 122.264 120.500 0.391 0.000 2.401 224 R HA 0.117 4.452 4.340 -0.009 0.000 0.299 224 R C 0.081 176.476 176.300 0.158 0.000 1.064 224 R CA -0.214 56.050 56.100 0.272 0.000 1.000 224 R CB 0.657 31.061 30.300 0.173 0.000 0.973 224 R HN 0.881 nan 8.270 nan 0.000 0.438 225 E N 2.809 123.084 120.200 0.125 0.000 2.653 225 E HA -0.142 4.203 4.350 -0.009 0.000 0.264 225 E C 0.493 177.139 176.600 0.076 0.000 0.949 225 E CA 1.538 57.989 56.400 0.085 0.000 0.953 225 E CB 0.202 29.941 29.700 0.066 0.000 0.925 225 E HN 0.894 nan 8.360 nan 0.000 0.475 226 G N 3.599 112.440 108.800 0.069 0.000 2.307 226 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.210 226 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.210 226 G C 0.224 175.163 174.900 0.065 0.000 1.005 226 G CA 0.154 45.290 45.100 0.059 0.000 0.634 226 G HN 0.599 nan 8.290 nan 0.000 0.496 227 E N 0.555 120.804 120.200 0.082 0.000 2.855 227 E HA 0.515 4.859 4.350 -0.009 0.000 0.259 227 E C 0.084 176.746 176.600 0.104 0.000 1.390 227 E CA -0.272 56.182 56.400 0.090 0.000 1.069 227 E CB 0.637 30.404 29.700 0.111 0.000 1.172 227 E HN 0.379 nan 8.360 nan 0.000 0.668 228 E N 0.773 121.043 120.200 0.116 0.000 2.183 228 E HA 0.198 4.543 4.350 -0.009 0.000 0.271 228 E C -1.644 175.074 176.600 0.198 0.000 0.919 228 E CA -0.546 55.928 56.400 0.123 0.000 0.781 228 E CB 0.837 30.584 29.700 0.078 0.000 1.140 228 E HN 0.260 nan 8.360 nan 0.000 0.402 229 F N 4.180 124.123 119.950 -0.010 0.000 2.361 229 F HA 0.414 4.938 4.527 -0.005 0.000 0.364 229 F C -0.988 174.722 175.800 -0.150 0.000 1.117 229 F CA -0.487 57.468 58.000 -0.074 0.000 1.071 229 F CB 1.453 40.342 39.000 -0.185 0.000 1.188 229 F HN 0.305 nan 8.300 nan 0.000 0.464 230 T N 6.330 120.637 114.554 -0.411 0.000 2.916 230 T HA 0.705 5.049 4.350 -0.009 0.000 0.298 230 T C -1.964 172.421 174.700 -0.525 0.000 1.031 230 T CA -0.532 61.229 62.100 -0.565 0.000 0.993 230 T CB 1.151 69.911 68.868 -0.180 0.000 1.045 230 T HN 0.720 nan 8.240 nan 0.000 0.454 231 V N 3.746 123.273 119.914 -0.646 0.000 3.114 231 V HA 0.879 4.994 4.120 -0.009 0.000 0.308 231 V C -1.246 174.846 176.094 -0.002 0.000 1.168 231 V CA -0.327 61.802 62.300 -0.286 0.000 1.015 231 V CB 2.695 34.165 31.823 -0.588 0.000 1.050 231 V HN 1.048 nan 8.190 nan 0.000 0.433 232 T N 4.099 118.757 114.554 0.174 0.000 2.879 232 T HA 0.379 4.724 4.350 -0.009 0.000 0.290 232 T C -0.895 173.930 174.700 0.208 0.000 0.993 232 T CA -0.250 61.983 62.100 0.223 0.000 0.975 232 T CB 1.065 70.021 68.868 0.146 0.000 0.981 232 T HN 0.934 nan 8.240 nan 0.000 0.439 233 c N 3.401 122.086 118.600 0.142 0.000 2.401 233 c HA 0.742 5.306 4.570 -0.009 0.000 0.365 233 c C 0.314 174.369 174.090 -0.059 0.000 1.250 233 c CA -0.006 56.287 56.329 -0.060 0.000 2.131 233 c CB -0.252 41.957 42.510 -0.503 0.000 2.445 233 c HN 0.927 nan 8.230 nan 0.000 0.550 234 T N 6.939 121.470 114.554 -0.038 0.000 2.833 234 T HA 0.487 4.832 4.350 -0.009 0.000 0.297 234 T C -0.621 174.056 174.700 -0.038 0.000 1.015 234 T CA -0.062 62.029 62.100 -0.016 0.000 0.963 234 T CB 0.396 69.275 68.868 0.019 0.000 0.955 234 T HN 0.465 nan 8.240 nan 0.000 0.449 235 I N 3.595 124.136 120.570 -0.049 0.000 2.331 235 I HA 0.380 4.545 4.170 -0.009 0.000 0.292 235 I C 0.248 176.349 176.117 -0.026 0.000 0.998 235 I CA -0.418 60.860 61.300 -0.036 0.000 1.267 235 I CB 0.989 38.973 38.000 -0.028 0.000 1.386 235 I HN 0.368 nan 8.210 nan 0.000 0.476 236 K N 4.746 125.142 120.400 -0.006 0.000 2.502 236 K HA 0.659 4.974 4.320 -0.009 0.000 0.254 236 K C -1.382 175.242 176.600 0.039 0.000 0.947 236 K CA -0.811 55.472 56.287 -0.006 0.000 0.834 236 K CB 2.106 34.597 32.500 -0.015 0.000 1.112 236 K HN 0.429 nan 8.250 nan 0.000 0.427 237 D N 1.075 121.530 120.400 0.092 0.000 2.654 237 D HA 0.084 4.718 4.640 -0.009 0.000 0.231 237 D C 0.892 177.228 176.300 0.059 0.000 1.239 237 D CA -0.703 53.342 54.000 0.076 0.000 0.790 237 D CB 2.134 43.002 40.800 0.113 0.000 1.480 237 D HN 0.127 nan 8.370 nan 0.000 0.442 238 V N 0.469 120.356 119.914 -0.044 0.000 2.736 238 V HA -0.098 4.017 4.120 -0.009 0.000 0.262 238 V C 1.065 177.113 176.094 -0.077 0.000 1.114 238 V CA 2.035 64.291 62.300 -0.073 0.000 1.133 238 V CB -0.767 30.892 31.823 -0.274 0.000 0.703 238 V HN 0.468 nan 8.190 nan 0.000 0.495 239 S N -2.115 113.506 115.700 -0.132 0.000 2.552 239 S HA 0.322 4.787 4.470 -0.009 0.000 0.272 239 S C 0.831 175.205 174.600 -0.376 0.000 1.150 239 S CA 0.013 58.103 58.200 -0.183 0.000 0.849 239 S CB 1.938 65.014 63.200 -0.207 0.000 1.113 239 S HN 0.393 nan 8.310 nan 0.000 0.458 240 S N 1.782 116.997 115.700 -0.810 0.000 2.500 240 S HA -0.076 4.388 4.470 -0.009 0.000 0.239 240 S C 1.527 175.827 174.600 -0.501 0.000 0.989 240 S CA 1.361 58.707 58.200 -1.423 0.000 0.951 240 S CB -0.656 61.872 63.200 -1.120 0.000 0.759 240 S HN 1.029 nan 8.310 nan 0.000 0.523 241 S N 1.511 117.097 115.700 -0.189 0.000 2.607 241 S HA 0.147 4.611 4.470 -0.009 0.000 0.224 241 S C 0.935 175.574 174.600 0.066 0.000 0.969 241 S CA 0.041 58.242 58.200 0.002 0.000 0.927 241 S CB -1.230 62.050 63.200 0.134 0.000 0.772 241 S HN 0.727 nan 8.310 nan 0.000 0.533 242 V N -2.039 117.925 119.914 0.083 0.000 3.484 242 V HA 0.463 4.577 4.120 -0.009 0.000 0.304 242 V C 0.223 176.316 176.094 -0.002 0.000 1.116 242 V CA -0.190 62.159 62.300 0.082 0.000 1.187 242 V CB -0.891 30.999 31.823 0.111 0.000 1.062 242 V HN 0.571 nan 8.190 nan 0.000 0.489 243 Y N -0.144 120.126 120.300 -0.050 0.000 2.326 243 Y HA 0.866 5.410 4.550 -0.009 0.000 0.331 243 Y C 0.250 176.099 175.900 -0.084 0.000 0.962 243 Y CA -0.592 57.474 58.100 -0.057 0.000 1.167 243 Y CB 0.992 39.411 38.460 -0.067 0.000 1.148 243 Y HN 1.616 nan 8.280 nan 0.000 0.463 244 S N 1.661 117.334 115.700 -0.046 0.000 2.532 244 S HA 0.776 5.241 4.470 -0.009 0.000 0.299 244 S C -0.209 174.371 174.600 -0.033 0.000 1.105 244 S CA -0.494 57.662 58.200 -0.073 0.000 1.018 244 S CB 1.692 64.839 63.200 -0.089 0.000 1.021 244 S HN 1.390 nan 8.310 nan 0.000 0.483 245 T N 1.849 116.403 114.554 -0.000 0.000 2.956 245 T HA 0.579 4.924 4.350 -0.009 0.000 0.312 245 T C -1.988 172.784 174.700 0.121 0.000 1.151 245 T CA -0.241 61.905 62.100 0.076 0.000 1.024 245 T CB 0.576 69.537 68.868 0.156 0.000 1.140 245 T HN 0.600 nan 8.240 nan 0.000 0.473 246 W N 4.141 125.505 121.300 0.106 0.000 2.311 246 W HA 0.534 5.192 4.660 -0.004 0.000 0.317 246 W C 0.294 176.873 176.519 0.100 0.000 1.065 246 W CA -0.790 56.625 57.345 0.116 0.000 1.364 246 W CB 0.762 30.285 29.460 0.105 0.000 1.233 246 W HN 0.359 nan 8.180 nan 0.000 0.409 247 K N 3.160 123.837 120.400 0.461 0.000 2.376 247 K HA 0.308 4.622 4.320 -0.009 0.000 0.257 247 K C -0.259 176.416 176.600 0.125 0.000 0.939 247 K CA -1.084 55.328 56.287 0.210 0.000 0.809 247 K CB 1.738 34.306 32.500 0.113 0.000 1.121 247 K HN 0.295 nan 8.250 nan 0.000 0.425 248 R N 2.231 122.702 120.500 -0.048 0.000 2.370 248 R HA 0.054 4.389 4.340 -0.009 0.000 0.309 248 R C -0.286 175.898 176.300 -0.194 0.000 1.059 248 R CA 0.202 56.121 56.100 -0.302 0.000 0.981 248 R CB 0.175 30.227 30.300 -0.414 0.000 0.972 248 R HN 0.777 nan 8.270 nan 0.000 0.437 249 E N 4.602 124.699 120.200 -0.173 0.000 3.231 249 E HA -0.218 4.126 4.350 -0.009 0.000 0.271 249 E C 0.028 176.570 176.600 -0.097 0.000 0.877 249 E CA 0.924 57.270 56.400 -0.091 0.000 0.973 249 E CB -0.236 29.419 29.700 -0.073 0.000 0.922 249 E HN 0.889 nan 8.360 nan 0.000 0.532 250 N N 0.176 118.836 118.700 -0.066 0.000 2.696 250 N HA -0.155 4.579 4.740 -0.009 0.000 0.256 250 N C -0.709 174.761 175.510 -0.067 0.000 1.031 250 N CA 1.370 54.383 53.050 -0.061 0.000 0.730 250 N CB -1.111 37.344 38.487 -0.054 0.000 0.894 250 N HN 0.920 nan 8.380 nan 0.000 0.544 251 S N -1.221 114.441 115.700 -0.064 0.000 2.561 251 S HA 0.423 4.887 4.470 -0.009 0.000 0.292 251 S C 0.268 174.844 174.600 -0.040 0.000 1.107 251 S CA 0.337 58.503 58.200 -0.057 0.000 0.969 251 S CB 0.959 64.113 63.200 -0.077 0.000 1.150 251 S HN 0.454 nan 8.310 nan 0.000 0.451 252 Q N 1.973 121.755 119.800 -0.030 0.000 2.291 252 Q HA 0.306 4.640 4.340 -0.009 0.000 0.211 252 Q C 0.812 176.810 176.000 -0.003 0.000 0.925 252 Q CA 0.798 56.591 55.803 -0.017 0.000 0.949 252 Q CB -0.233 28.494 28.738 -0.018 0.000 1.015 252 Q HN 0.792 nan 8.270 nan 0.000 0.477 253 T N 0.215 114.765 114.554 -0.007 0.000 2.813 253 T HA 0.496 4.840 4.350 -0.009 0.000 0.297 253 T C 0.261 174.975 174.700 0.022 0.000 1.036 253 T CA 0.581 62.682 62.100 0.002 0.000 1.044 253 T CB 0.576 69.438 68.868 -0.010 0.000 0.993 253 T HN 0.623 nan 8.240 nan 0.000 0.535 254 K N 3.543 123.960 120.400 0.029 0.000 2.264 254 K HA 0.587 4.901 4.320 -0.009 0.000 0.277 254 K C -0.528 176.105 176.600 0.055 0.000 1.067 254 K CA -0.559 55.757 56.287 0.047 0.000 0.900 254 K CB 0.078 32.602 32.500 0.040 0.000 1.124 254 K HN 0.504 nan 8.250 nan 0.000 0.469 255 L N 1.480 122.753 121.223 0.083 0.000 2.379 255 L HA 0.366 4.701 4.340 -0.009 0.000 0.269 255 L C 0.439 177.365 176.870 0.093 0.000 1.084 255 L CA -0.770 54.123 54.840 0.088 0.000 0.802 255 L CB 1.556 43.687 42.059 0.119 0.000 1.175 255 L HN 0.710 nan 8.230 nan 0.000 0.448 256 Q N 1.248 121.089 119.800 0.069 0.000 2.337 256 Q HA 0.428 4.762 4.340 -0.009 0.000 0.255 256 Q C -0.853 175.192 176.000 0.074 0.000 0.997 256 Q CA -0.177 55.663 55.803 0.060 0.000 0.925 256 Q CB 0.154 28.914 28.738 0.037 0.000 1.212 256 Q HN 0.547 nan 8.270 nan 0.000 0.436 257 E N -0.499 119.766 120.200 0.107 0.000 2.248 257 E HA 0.769 5.114 4.350 -0.009 0.000 0.267 257 E C -1.012 175.646 176.600 0.096 0.000 0.877 257 E CA -1.187 55.302 56.400 0.148 0.000 0.759 257 E CB 1.054 30.923 29.700 0.281 0.000 1.182 257 E HN 0.346 nan 8.360 nan 0.000 0.418 258 K N 0.974 121.422 120.400 0.079 0.000 2.182 258 K HA 0.643 4.957 4.320 -0.009 0.000 0.262 258 K C -1.126 175.500 176.600 0.043 0.000 0.957 258 K CA 0.006 56.321 56.287 0.046 0.000 0.842 258 K CB 0.997 33.516 32.500 0.032 0.000 1.099 258 K HN 0.668 nan 8.250 nan 0.000 0.438 259 Y N 0.770 121.074 120.300 0.007 0.000 2.512 259 Y HA 0.754 5.299 4.550 -0.009 0.000 0.348 259 Y C -0.514 175.324 175.900 -0.104 0.000 0.990 259 Y CA -1.661 56.423 58.100 -0.028 0.000 1.033 259 Y CB 1.733 40.177 38.460 -0.026 0.000 1.259 259 Y HN 0.863 nan 8.280 nan 0.000 0.461 260 N N 0.795 119.383 118.700 -0.186 0.000 2.265 260 N HA 0.722 5.457 4.740 -0.009 0.000 0.300 260 N C -0.858 174.193 175.510 -0.764 0.000 1.148 260 N CA -0.285 52.494 53.050 -0.452 0.000 0.772 260 N CB 2.407 40.653 38.487 -0.400 0.000 1.434 260 N HN 0.937 nan 8.380 nan 0.000 0.481 261 S N -0.563 114.467 115.700 -1.118 0.000 2.588 261 S HA 0.714 5.178 4.470 -0.009 0.000 0.275 261 S C -1.648 172.208 174.600 -1.241 0.000 1.130 261 S CA -0.940 56.658 58.200 -1.004 0.000 0.855 261 S CB 1.746 64.709 63.200 -0.395 0.000 1.116 261 S HN 0.526 nan 8.310 nan 0.000 0.472 262 W N -0.257 120.806 121.300 -0.394 0.000 3.042 262 W HA 0.383 5.037 4.660 -0.010 0.000 0.342 262 W C -1.211 175.100 176.519 -0.346 0.000 1.240 262 W CA -0.739 56.487 57.345 -0.198 0.000 1.166 262 W CB 1.547 31.003 29.460 -0.006 0.000 1.469 262 W HN 0.822 nan 8.180 nan 0.000 0.579 263 H N -0.136 119.078 119.070 0.240 0.000 2.792 263 H HA 0.264 4.814 4.556 -0.009 0.000 0.298 263 H C -0.531 174.951 175.328 0.255 0.000 1.042 263 H CA -0.292 55.860 56.048 0.173 0.000 1.300 263 H CB 0.641 30.509 29.762 0.176 0.000 1.431 263 H HN 0.252 nan 8.280 nan 0.000 0.496 264 H N 3.711 122.898 119.070 0.193 0.000 2.588 264 H HA 0.346 4.896 4.556 -0.009 0.000 0.223 264 H C 0.971 176.358 175.328 0.098 0.000 1.804 264 H CA -0.198 55.915 56.048 0.109 0.000 1.269 264 H CB 0.276 30.066 29.762 0.046 0.000 1.670 264 H HN 1.017 nan 8.280 nan 0.000 0.539 265 G N 1.577 110.500 108.800 0.205 0.000 2.545 265 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.216 265 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.216 265 G C -0.905 174.037 174.900 0.070 0.000 1.314 265 G CA -0.821 44.341 45.100 0.103 0.000 0.906 265 G HN 0.439 nan 8.290 nan 0.000 0.563 266 D N 0.045 120.450 120.400 0.007 0.000 2.329 266 D HA 0.499 5.133 4.640 -0.009 0.000 0.246 266 D C 1.024 177.327 176.300 0.006 0.000 1.111 266 D CA 0.040 53.971 54.000 -0.114 0.000 0.941 266 D CB 0.109 40.792 40.800 -0.196 0.000 1.169 266 D HN 0.467 nan 8.370 nan 0.000 0.441 267 F N 0.060 120.086 119.950 0.127 0.000 2.926 267 F HA -0.278 4.244 4.527 -0.010 0.000 0.236 267 F C 0.640 176.474 175.800 0.057 0.000 1.013 267 F CA 0.553 58.586 58.000 0.055 0.000 0.826 267 F CB -1.551 37.457 39.000 0.013 0.000 0.695 267 F HN 0.191 nan 8.300 nan 0.000 0.810 268 N N 0.343 119.167 118.700 0.206 0.000 2.397 268 N HA 0.419 5.153 4.740 -0.009 0.000 0.291 268 N C -1.750 173.854 175.510 0.156 0.000 1.065 268 N CA -0.549 52.595 53.050 0.157 0.000 0.884 268 N CB 1.510 40.085 38.487 0.146 0.000 1.551 268 N HN 0.126 nan 8.380 nan 0.000 0.487 269 Y N 1.264 121.498 120.300 -0.110 0.000 2.534 269 Y HA 0.502 5.047 4.550 -0.010 0.000 0.345 269 Y C -1.413 174.346 175.900 -0.236 0.000 1.031 269 Y CA -0.685 57.259 58.100 -0.261 0.000 1.022 269 Y CB 1.622 39.926 38.460 -0.260 0.000 1.292 269 Y HN 0.528 nan 8.280 nan 0.000 0.459 270 E N 5.506 125.037 120.200 -1.114 0.000 2.263 270 E HA 0.431 4.775 4.350 -0.009 0.000 0.268 270 E C -1.783 174.326 176.600 -0.819 0.000 0.884 270 E CA -0.936 55.042 56.400 -0.702 0.000 0.766 270 E CB 1.625 31.114 29.700 -0.353 0.000 1.196 270 E HN 0.777 nan 8.360 nan 0.000 0.416 271 R N 3.480 123.701 120.500 -0.464 0.000 2.686 271 R HA 0.354 4.688 4.340 -0.009 0.000 0.286 271 R C -1.309 174.957 176.300 -0.058 0.000 0.969 271 R CA -0.473 55.455 56.100 -0.287 0.000 0.898 271 R CB 1.797 32.038 30.300 -0.099 0.000 1.183 271 R HN 0.564 nan 8.270 nan 0.000 0.456 272 Q N 2.030 121.823 119.800 -0.012 0.000 2.337 272 Q HA 0.429 4.764 4.340 -0.009 0.000 0.264 272 Q C -1.433 174.579 176.000 0.019 0.000 1.007 272 Q CA -0.525 55.322 55.803 0.073 0.000 0.727 272 Q CB 2.337 31.233 28.738 0.263 0.000 1.256 272 Q HN 0.673 nan 8.270 nan 0.000 0.467 273 A N 2.128 124.939 122.820 -0.015 0.000 2.260 273 A HA 0.579 4.893 4.320 -0.009 0.000 0.308 273 A C -0.316 177.339 177.584 0.118 0.000 1.254 273 A CA -0.327 51.716 52.037 0.011 0.000 0.874 273 A CB 1.265 20.224 19.000 -0.068 0.000 1.153 273 A HN 0.450 nan 8.150 nan 0.000 0.527 274 T N 2.992 117.645 114.554 0.165 0.000 2.779 274 T HA 0.488 4.832 4.350 -0.009 0.000 0.280 274 T C -0.774 174.037 174.700 0.186 0.000 0.987 274 T CA -0.432 61.789 62.100 0.203 0.000 0.966 274 T CB 0.234 69.164 68.868 0.104 0.000 0.933 274 T HN 0.706 nan 8.240 nan 0.000 0.442 275 L N 5.299 126.607 121.223 0.142 0.000 2.289 275 L HA 0.793 5.127 4.340 -0.009 0.000 0.285 275 L C -0.207 176.411 176.870 -0.420 0.000 1.049 275 L CA 0.252 54.958 54.840 -0.223 0.000 0.804 275 L CB 1.505 43.035 42.059 -0.881 0.000 1.195 275 L HN 0.717 nan 8.230 nan 0.000 0.428 276 T N 6.189 120.566 114.554 -0.296 0.000 3.071 276 T HA 0.551 4.895 4.350 -0.009 0.000 0.311 276 T C -1.215 173.392 174.700 -0.155 0.000 1.042 276 T CA -0.531 61.396 62.100 -0.288 0.000 1.028 276 T CB 0.543 69.319 68.868 -0.154 0.000 1.068 276 T HN 0.408 nan 8.240 nan 0.000 0.451 277 I N 4.462 124.961 120.570 -0.119 0.000 2.337 277 I HA 0.385 4.550 4.170 -0.009 0.000 0.285 277 I C 1.187 177.331 176.117 0.045 0.000 1.041 277 I CA -0.615 60.699 61.300 0.024 0.000 1.199 277 I CB 0.326 38.416 38.000 0.150 0.000 1.370 277 I HN 0.908 nan 8.210 nan 0.000 0.470 278 S N 4.141 119.860 115.700 0.031 0.000 2.465 278 S HA 0.290 4.755 4.470 -0.009 0.000 0.280 278 S C 0.770 175.401 174.600 0.051 0.000 1.232 278 S CA 0.119 58.341 58.200 0.038 0.000 1.066 278 S CB 0.169 63.385 63.200 0.026 0.000 0.929 278 S HN 0.766 nan 8.310 nan 0.000 0.494 279 S N 1.219 116.956 115.700 0.061 0.000 3.734 279 S HA 0.017 4.481 4.470 -0.009 0.000 0.531 279 S C 0.171 174.812 174.600 0.069 0.000 0.757 279 S CA 0.111 58.348 58.200 0.061 0.000 1.388 279 S CB -1.702 61.526 63.200 0.047 0.000 0.878 279 S HN 2.342 nan 8.310 nan 0.000 0.735 280 A N 4.261 127.133 122.820 0.087 0.000 2.454 280 A HA 0.669 4.984 4.320 -0.009 0.000 0.260 280 A C 0.447 178.069 177.584 0.064 0.000 1.106 280 A CA -0.036 52.053 52.037 0.087 0.000 0.780 280 A CB 0.381 19.442 19.000 0.100 0.000 1.044 280 A HN 0.724 nan 8.150 nan 0.000 0.498 281 R N 1.582 122.114 120.500 0.054 0.000 2.486 281 R HA 0.409 4.744 4.340 -0.009 0.000 0.286 281 R C 1.287 177.605 176.300 0.030 0.000 0.999 281 R CA -0.551 55.573 56.100 0.040 0.000 0.993 281 R CB 0.703 31.023 30.300 0.033 0.000 1.084 281 R HN 0.437 nan 8.270 nan 0.000 0.487 282 V N 2.152 122.079 119.914 0.022 0.000 2.317 282 V HA -0.361 3.753 4.120 -0.009 0.000 0.251 282 V C 1.826 177.920 176.094 0.000 0.000 1.065 282 V CA 2.360 64.665 62.300 0.009 0.000 1.049 282 V CB -0.667 31.160 31.823 0.006 0.000 0.651 282 V HN 0.856 nan 8.190 nan 0.000 0.450 283 N N -0.228 118.473 118.700 0.002 0.000 2.459 283 N HA -0.166 4.568 4.740 -0.009 0.000 0.181 283 N C 0.945 176.453 175.510 -0.003 0.000 1.046 283 N CA 1.244 54.290 53.050 -0.006 0.000 0.904 283 N CB -0.505 37.978 38.487 -0.006 0.000 0.964 283 N HN 0.413 nan 8.380 nan 0.000 0.444 284 D N 0.731 121.142 120.400 0.019 0.000 2.348 284 D HA 0.092 4.726 4.640 -0.009 0.000 0.248 284 D C 0.163 176.501 176.300 0.063 0.000 1.142 284 D CA 0.157 54.188 54.000 0.053 0.000 0.904 284 D CB 0.118 40.973 40.800 0.092 0.000 0.901 284 D HN 0.205 nan 8.370 nan 0.000 0.523 285 S N -0.725 114.981 115.700 0.010 0.000 2.596 285 S HA 0.598 5.063 4.470 -0.009 0.000 0.262 285 S C 0.953 175.558 174.600 0.008 0.000 1.218 285 S CA 0.009 58.207 58.200 -0.002 0.000 0.998 285 S CB 0.819 64.002 63.200 -0.029 0.000 1.060 285 S HN 0.445 nan 8.310 nan 0.000 0.552 286 G N -1.023 107.779 108.800 0.003 0.000 2.610 286 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.304 286 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.304 286 G C -0.870 174.070 174.900 0.067 0.000 1.309 286 G CA -0.532 44.559 45.100 -0.015 0.000 0.906 286 G HN 0.742 nan 8.290 nan 0.000 0.521 287 V N 0.153 120.079 119.914 0.020 0.000 2.863 287 V HA 0.792 4.906 4.120 -0.009 0.000 0.307 287 V C 0.053 176.207 176.094 0.100 0.000 1.061 287 V CA -0.094 62.285 62.300 0.133 0.000 1.024 287 V CB 1.368 33.238 31.823 0.078 0.000 1.049 287 V HN 0.645 nan 8.190 nan 0.000 0.471 288 F N 2.908 122.868 119.950 0.017 0.000 2.578 288 F HA 0.636 5.156 4.527 -0.011 0.000 0.311 288 F C -0.065 175.865 175.800 0.217 0.000 1.094 288 F CA -0.554 57.459 58.000 0.021 0.000 0.923 288 F CB 1.964 40.858 39.000 -0.176 0.000 1.230 288 F HN 0.263 nan 8.300 nan 0.000 0.450 289 M N 3.777 123.693 119.600 0.526 0.000 2.393 289 M HA 0.456 4.930 4.480 -0.009 0.000 0.299 289 M C -1.781 174.919 176.300 0.667 0.000 1.103 289 M CA -0.449 55.183 55.300 0.553 0.000 0.910 289 M CB 1.836 34.598 32.600 0.271 0.000 1.659 289 M HN 0.813 nan 8.290 nan 0.000 0.445 290 c N 5.143 123.938 118.600 0.325 0.000 2.330 290 c HA 0.599 5.163 4.570 -0.009 0.000 0.344 290 c C -1.093 173.030 174.090 0.056 0.000 1.273 290 c CA -0.172 56.020 56.329 -0.229 0.000 1.879 290 c CB 0.275 42.325 42.510 -0.767 0.000 2.376 290 c HN 0.804 nan 8.230 nan 0.000 0.534 291 Y N 4.044 124.278 120.300 -0.110 0.000 2.376 291 Y HA 0.639 5.185 4.550 -0.008 0.000 0.340 291 Y C -0.124 175.744 175.900 -0.052 0.000 0.965 291 Y CA -0.831 57.243 58.100 -0.043 0.000 1.078 291 Y CB 1.520 39.984 38.460 0.006 0.000 1.193 291 Y HN 0.895 nan 8.280 nan 0.000 0.452 292 A N 5.197 127.705 122.820 -0.521 0.000 2.291 292 A HA 0.539 4.854 4.320 -0.009 0.000 0.311 292 A C -1.319 175.816 177.584 -0.748 0.000 1.224 292 A CA -0.666 51.093 52.037 -0.463 0.000 0.821 292 A CB 0.315 19.185 19.000 -0.216 0.000 1.172 292 A HN 0.699 nan 8.150 nan 0.000 0.494 293 N N 2.097 120.446 118.700 -0.585 0.000 2.442 293 N HA 0.434 5.169 4.740 -0.009 0.000 0.274 293 N C -0.900 174.460 175.510 -0.250 0.000 1.002 293 N CA -0.442 52.341 53.050 -0.445 0.000 0.910 293 N CB 1.096 39.390 38.487 -0.321 0.000 1.244 293 N HN 0.874 nan 8.380 nan 0.000 0.492 294 N N -0.493 118.072 118.700 -0.225 0.000 2.455 294 N HA 0.273 5.007 4.740 -0.009 0.000 0.278 294 N C -0.764 174.525 175.510 -0.368 0.000 1.291 294 N CA -0.782 52.033 53.050 -0.392 0.000 0.780 294 N CB 1.019 39.285 38.487 -0.368 0.000 1.520 294 N HN 0.029 nan 8.380 nan 0.000 0.486 295 T N 1.126 115.305 114.554 -0.624 0.000 4.030 295 T HA -0.049 4.295 4.350 -0.009 0.000 0.262 295 T C -0.619 174.072 174.700 -0.015 0.000 1.117 295 T CA 0.947 62.861 62.100 -0.311 0.000 0.990 295 T CB -1.266 67.399 68.868 -0.338 0.000 1.100 295 T HN 0.534 nan 8.240 nan 0.000 0.614 296 F N -1.299 118.555 119.950 -0.160 0.000 2.628 296 F HA 0.368 4.890 4.527 -0.010 0.000 0.426 296 F C 0.486 176.265 175.800 -0.035 0.000 0.863 296 F CA 0.354 58.324 58.000 -0.051 0.000 0.867 296 F CB 0.129 39.145 39.000 0.026 0.000 1.235 296 F HN 0.238 nan 8.300 nan 0.000 0.569 297 G N 0.260 109.223 108.800 0.271 0.000 2.548 297 G HA2 0.529 4.483 3.960 -0.009 0.000 0.301 297 G HA3 0.529 4.483 3.960 -0.009 0.000 0.301 297 G C -1.655 173.268 174.900 0.039 0.000 1.349 297 G CA -0.143 45.072 45.100 0.192 0.000 0.792 297 G HN 0.202 nan 8.290 nan 0.000 0.481 298 S N -1.444 114.284 115.700 0.045 0.000 2.599 298 S HA 0.897 5.361 4.470 -0.009 0.000 0.287 298 S C -0.601 174.008 174.600 0.015 0.000 1.105 298 S CA -0.095 58.084 58.200 -0.035 0.000 0.899 298 S CB 1.924 65.245 63.200 0.201 0.000 1.100 298 S HN 1.847 nan 8.310 nan 0.000 0.482 299 A N 2.105 124.908 122.820 -0.028 0.000 2.442 299 A HA 0.616 4.931 4.320 -0.009 0.000 0.284 299 A C -0.915 176.755 177.584 0.143 0.000 1.058 299 A CA -0.780 51.286 52.037 0.048 0.000 0.738 299 A CB 0.751 19.744 19.000 -0.011 0.000 1.242 299 A HN 0.690 nan 8.150 nan 0.000 0.421 300 N N 0.660 119.457 118.700 0.163 0.000 2.509 300 N HA 0.635 5.370 4.740 -0.009 0.000 0.287 300 N C -0.966 174.620 175.510 0.127 0.000 1.121 300 N CA 0.057 53.211 53.050 0.172 0.000 0.977 300 N CB 2.032 40.603 38.487 0.140 0.000 1.167 300 N HN 0.779 nan 8.380 nan 0.000 0.476 301 V N -1.247 118.754 119.914 0.145 0.000 2.739 301 V HA 0.372 4.486 4.120 -0.009 0.000 0.293 301 V C -0.356 175.880 176.094 0.237 0.000 1.199 301 V CA -1.094 61.295 62.300 0.147 0.000 0.931 301 V CB 0.817 32.694 31.823 0.090 0.000 1.052 301 V HN 0.738 nan 8.190 nan 0.000 0.441 302 T N -0.531 114.164 114.554 0.237 0.000 2.908 302 T HA 0.827 5.172 4.350 -0.009 0.000 0.290 302 T C -0.221 174.649 174.700 0.283 0.000 1.034 302 T CA -0.491 61.783 62.100 0.290 0.000 1.010 302 T CB 2.103 71.098 68.868 0.211 0.000 1.068 302 T HN 1.183 nan 8.240 nan 0.000 0.481 303 T N 1.073 115.812 114.554 0.308 0.000 3.008 303 T HA 0.407 4.751 4.350 -0.009 0.000 0.328 303 T C -0.292 174.521 174.700 0.188 0.000 1.020 303 T CA -0.440 61.811 62.100 0.252 0.000 1.043 303 T CB 0.592 69.612 68.868 0.254 0.000 1.010 303 T HN 0.971 nan 8.240 nan 0.000 0.466 304 T N 6.292 120.943 114.554 0.161 0.000 2.799 304 T HA 0.402 4.747 4.350 -0.009 0.000 0.296 304 T C -0.103 174.601 174.700 0.008 0.000 0.947 304 T CA -0.578 61.588 62.100 0.109 0.000 1.141 304 T CB 0.004 68.922 68.868 0.084 0.000 0.891 304 T HN 0.614 nan 8.240 nan 0.000 0.533 305 L N 5.242 126.403 121.223 -0.104 0.000 2.313 305 L HA 0.589 4.923 4.340 -0.009 0.000 0.283 305 L C -0.300 176.465 176.870 -0.175 0.000 1.013 305 L CA -0.512 54.123 54.840 -0.342 0.000 0.816 305 L CB 1.495 42.919 42.059 -1.057 0.000 1.236 305 L HN 0.864 nan 8.230 nan 0.000 0.419 306 E N 4.687 124.801 120.200 -0.143 0.000 2.207 306 E HA 0.393 4.738 4.350 -0.009 0.000 0.250 306 E C -1.577 174.966 176.600 -0.095 0.000 0.890 306 E CA -0.547 55.792 56.400 -0.101 0.000 0.749 306 E CB 1.728 31.375 29.700 -0.088 0.000 1.193 306 E HN 0.506 nan 8.360 nan 0.000 0.423 307 V N 4.618 124.490 119.914 -0.071 0.000 2.567 307 V HA 0.387 4.502 4.120 -0.009 0.000 0.289 307 V C 0.232 176.320 176.094 -0.010 0.000 1.049 307 V CA -0.519 61.767 62.300 -0.023 0.000 0.969 307 V CB 1.361 33.177 31.823 -0.011 0.000 0.995 307 V HN 0.553 nan 8.190 nan 0.000 0.471 308 V N 1.018 120.956 119.914 0.040 0.000 3.040 308 V HA 0.626 4.740 4.120 -0.009 0.000 0.312 308 V C 0.240 176.383 176.094 0.082 0.000 1.115 308 V CA -0.679 61.645 62.300 0.040 0.000 0.998 308 V CB 2.040 33.896 31.823 0.055 0.000 1.042 308 V HN 0.775 nan 8.190 nan 0.000 0.433 309 D N 1.053 121.488 120.400 0.058 0.000 2.323 309 D HA 0.378 5.012 4.640 -0.009 0.000 0.209 309 D C 0.639 176.993 176.300 0.089 0.000 0.973 309 D CA 1.442 55.480 54.000 0.063 0.000 0.874 309 D CB -0.113 40.709 40.800 0.036 0.000 0.930 309 D HN 1.153 nan 8.370 nan 0.000 0.521 310 K N 0.267 120.743 120.400 0.127 0.000 2.598 310 K HA 0.627 4.941 4.320 -0.009 0.000 0.271 310 K C 0.251 177.013 176.600 0.269 0.000 0.947 310 K CA -0.558 55.821 56.287 0.155 0.000 0.854 310 K CB 0.238 32.802 32.500 0.106 0.000 1.401 310 K HN 0.141 nan 8.250 nan 0.000 0.415 311 G N 0.056 109.024 108.800 0.280 0.000 2.661 311 G HA2 0.617 4.572 3.960 -0.009 0.000 0.272 311 G HA3 0.617 4.572 3.960 -0.009 0.000 0.272 311 G C 0.000 175.218 174.900 0.529 0.000 1.296 311 G CA 0.737 46.092 45.100 0.425 0.000 0.998 311 G HN 2.007 nan 8.290 nan 0.000 0.553 312 F N -2.827 117.241 119.950 0.198 0.000 2.744 312 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 312 F C -1.481 174.408 175.800 0.149 0.000 1.144 312 F CA -2.065 56.021 58.000 0.142 0.000 0.938 312 F CB 1.147 40.227 39.000 0.133 0.000 1.292 312 F HN 0.384 nan 8.300 nan 0.000 0.444 313 I N 2.723 123.363 120.570 0.116 0.000 2.548 313 I HA 0.402 4.566 4.170 -0.009 0.000 0.287 313 I C -1.557 174.618 176.117 0.097 0.000 1.103 313 I CA -0.801 60.510 61.300 0.018 0.000 1.049 313 I CB 1.418 39.407 38.000 -0.018 0.000 1.232 313 I HN 0.705 nan 8.210 nan 0.000 0.429 314 N N 5.926 124.681 118.700 0.091 0.000 2.272 314 N HA 0.743 5.477 4.740 -0.009 0.000 0.305 314 N C -0.887 174.460 175.510 -0.272 0.000 1.103 314 N CA -0.517 52.564 53.050 0.053 0.000 0.791 314 N CB 2.737 41.392 38.487 0.280 0.000 1.356 314 N HN 0.444 nan 8.380 nan 0.000 0.486 315 I N 1.497 121.883 120.570 -0.307 0.000 2.608 315 I HA 0.500 4.664 4.170 -0.009 0.000 0.295 315 I C -1.310 174.598 176.117 -0.347 0.000 1.049 315 I CA -0.812 60.222 61.300 -0.444 0.000 1.063 315 I CB 1.330 39.263 38.000 -0.113 0.000 1.248 315 I HN 0.353 nan 8.210 nan 0.000 0.424 316 F N 5.476 125.520 119.950 0.156 0.000 2.579 316 F HA 0.510 5.030 4.527 -0.011 0.000 0.325 316 F C -2.267 173.610 175.800 0.127 0.000 1.162 316 F CA -2.646 55.422 58.000 0.114 0.000 0.946 316 F CB 0.589 39.649 39.000 0.100 0.000 1.211 316 F HN 0.185 nan 8.300 nan 0.000 0.447 321 T N -2.869 111.628 114.554 -0.094 0.000 3.107 321 T HA 0.090 4.435 4.350 -0.009 0.000 0.249 321 T C 0.383 175.007 174.700 -0.127 0.000 1.096 321 T CA 0.532 62.467 62.100 -0.274 0.000 1.012 321 T CB -0.006 68.678 68.868 -0.306 0.000 0.977 321 T HN 0.361 nan 8.240 nan 0.000 0.527 322 T N 2.380 116.920 114.554 -0.022 0.000 2.815 322 T HA 0.622 4.966 4.350 -0.009 0.000 0.289 322 T C -0.466 174.291 174.700 0.095 0.000 1.000 322 T CA -0.544 61.557 62.100 0.002 0.000 0.958 322 T CB 1.810 70.695 68.868 0.029 0.000 0.944 322 T HN 0.059 nan 8.240 nan 0.000 0.442 323 V N 3.718 123.720 119.914 0.146 0.000 2.850 323 V HA 0.645 4.760 4.120 -0.009 0.000 0.315 323 V C -0.589 175.816 176.094 0.518 0.000 1.064 323 V CA -0.951 61.489 62.300 0.234 0.000 0.979 323 V CB 1.716 33.622 31.823 0.138 0.000 1.039 323 V HN 0.822 nan 8.190 nan 0.000 0.452 324 F N 1.001 120.975 119.950 0.039 0.000 2.561 324 F HA 0.826 5.347 4.527 -0.009 0.000 0.321 324 F C 0.051 175.865 175.800 0.024 0.000 1.065 324 F CA -0.669 57.371 58.000 0.066 0.000 0.934 324 F CB 2.348 41.411 39.000 0.105 0.000 1.215 324 F HN 0.252 nan 8.300 nan 0.000 0.471 325 V N 0.259 120.239 119.914 0.110 0.000 3.157 325 V HA 0.516 4.631 4.120 -0.009 0.000 0.312 325 V C -1.370 174.735 176.094 0.019 0.000 1.502 325 V CA -0.999 61.327 62.300 0.043 0.000 0.997 325 V CB 2.271 34.080 31.823 -0.023 0.000 1.053 325 V HN 0.711 nan 8.190 nan 0.000 0.482 326 N N 0.253 118.950 118.700 -0.006 0.000 2.598 326 N HA 0.209 4.944 4.740 -0.009 0.000 0.263 326 N C -1.825 173.673 175.510 -0.020 0.000 1.254 326 N CA -0.606 52.441 53.050 -0.005 0.000 0.863 326 N CB 2.036 40.532 38.487 0.015 0.000 1.586 326 N HN 0.848 nan 8.380 nan 0.000 0.491 327 D N 0.596 120.986 120.400 -0.018 0.000 2.479 327 D HA 0.145 4.779 4.640 -0.009 0.000 0.257 327 D C 1.079 177.370 176.300 -0.015 0.000 1.230 327 D CA 1.933 55.921 54.000 -0.019 0.000 0.912 327 D CB 0.090 40.883 40.800 -0.012 0.000 1.130 327 D HN 0.800 nan 8.370 nan 0.000 0.515 328 G N 3.734 112.522 108.800 -0.020 0.000 2.259 328 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.217 328 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.217 328 G C 0.482 175.369 174.900 -0.021 0.000 1.001 328 G CA 0.015 45.105 45.100 -0.017 0.000 0.627 328 G HN 0.541 nan 8.290 nan 0.000 0.501 329 E N 1.389 121.576 120.200 -0.022 0.000 2.392 329 E HA 0.544 4.889 4.350 -0.009 0.000 0.259 329 E C 0.435 177.011 176.600 -0.039 0.000 1.108 329 E CA -0.048 56.338 56.400 -0.024 0.000 0.916 329 E CB 0.401 30.092 29.700 -0.014 0.000 0.989 329 E HN 0.556 nan 8.360 nan 0.000 0.432 330 N N -0.138 118.538 118.700 -0.041 0.000 2.459 330 N HA 0.681 5.415 4.740 -0.009 0.000 0.288 330 N C -1.394 174.074 175.510 -0.070 0.000 1.186 330 N CA -0.837 52.177 53.050 -0.059 0.000 0.917 330 N CB 1.792 40.249 38.487 -0.051 0.000 1.219 330 N HN 0.159 nan 8.380 nan 0.000 0.525 331 V N -0.276 119.576 119.914 -0.104 0.000 2.950 331 V HA 0.305 4.420 4.120 -0.009 0.000 0.295 331 V C -2.031 173.960 176.094 -0.172 0.000 1.297 331 V CA -0.750 61.479 62.300 -0.118 0.000 0.962 331 V CB 2.000 33.750 31.823 -0.121 0.000 1.081 331 V HN 0.669 nan 8.190 nan 0.000 0.432 332 D N 6.124 126.430 120.400 -0.157 0.000 2.256 332 D HA 0.547 5.182 4.640 -0.009 0.000 0.246 332 D C -0.667 175.480 176.300 -0.256 0.000 1.042 332 D CA -0.156 53.718 54.000 -0.210 0.000 0.841 332 D CB 2.589 43.306 40.800 -0.138 0.000 1.223 332 D HN 0.466 nan 8.370 nan 0.000 0.470 333 L N 2.430 123.394 121.223 -0.431 0.000 2.307 333 L HA 0.565 4.900 4.340 -0.009 0.000 0.284 333 L C 0.059 176.677 176.870 -0.420 0.000 1.023 333 L CA -0.941 53.576 54.840 -0.539 0.000 0.810 333 L CB 1.360 42.826 42.059 -0.988 0.000 1.231 333 L HN 0.289 nan 8.230 nan 0.000 0.423 334 I N 1.903 122.375 120.570 -0.163 0.000 2.499 334 I HA 0.717 4.881 4.170 -0.009 0.000 0.288 334 I C -0.494 175.703 176.117 0.134 0.000 1.048 334 I CA -0.868 60.422 61.300 -0.016 0.000 1.062 334 I CB 1.979 39.988 38.000 0.014 0.000 1.238 334 I HN 0.342 nan 8.210 nan 0.000 0.426 335 V N 1.761 121.742 119.914 0.112 0.000 2.960 335 V HA 0.732 4.846 4.120 -0.009 0.000 0.315 335 V C -0.529 175.629 176.094 0.105 0.000 1.087 335 V CA -0.403 61.984 62.300 0.144 0.000 0.982 335 V CB 1.954 33.827 31.823 0.084 0.000 1.039 335 V HN 0.929 nan 8.190 nan 0.000 0.437 336 E N 1.772 122.070 120.200 0.164 0.000 2.336 336 E HA 0.791 5.136 4.350 -0.009 0.000 0.267 336 E C -1.847 174.822 176.600 0.115 0.000 0.906 336 E CA -0.626 55.858 56.400 0.140 0.000 0.781 336 E CB 2.712 32.516 29.700 0.172 0.000 1.261 336 E HN 0.922 nan 8.360 nan 0.000 0.436 337 Y N -2.173 118.051 120.300 -0.126 0.000 2.702 337 Y HA 0.427 4.971 4.550 -0.010 0.000 0.336 337 Y C -1.392 174.500 175.900 -0.014 0.000 1.203 337 Y CA -1.269 56.659 58.100 -0.286 0.000 1.072 337 Y CB 0.796 39.154 38.460 -0.169 0.000 1.327 337 Y HN 0.310 nan 8.280 nan 0.000 0.456 338 E N 1.289 121.526 120.200 0.061 0.000 2.179 338 E HA 0.805 5.150 4.350 -0.009 0.000 0.275 338 E C -1.225 175.440 176.600 0.108 0.000 0.945 338 E CA -1.230 55.239 56.400 0.116 0.000 0.792 338 E CB 2.084 31.893 29.700 0.181 0.000 1.125 338 E HN 0.850 nan 8.360 nan 0.000 0.397 339 A N 3.270 126.191 122.820 0.169 0.000 2.437 339 A HA 0.625 4.939 4.320 -0.009 0.000 0.293 339 A C -1.768 175.862 177.584 0.076 0.000 1.038 339 A CA -0.582 51.486 52.037 0.051 0.000 0.708 339 A CB 0.689 19.753 19.000 0.106 0.000 1.251 339 A HN 0.560 nan 8.150 nan 0.000 0.409 340 F N 4.199 123.957 119.950 -0.320 0.000 2.607 340 F HA 0.647 5.168 4.527 -0.010 0.000 0.322 340 F C -2.936 172.809 175.800 -0.092 0.000 1.176 340 F CA -1.611 56.282 58.000 -0.178 0.000 0.977 340 F CB 2.259 41.127 39.000 -0.220 0.000 1.242 340 F HN 0.403 nan 8.300 nan 0.000 0.465 341 P HA 0.072 nan 4.420 nan 0.000 0.285 341 P C -1.110 176.081 177.300 -0.181 0.000 1.282 341 P CA -0.337 62.444 63.100 -0.531 0.000 0.778 341 P CB 0.346 31.787 31.700 -0.432 0.000 1.222 342 K N 0.780 121.110 120.400 -0.116 0.000 2.485 342 K HA 0.107 4.421 4.320 -0.009 0.000 0.277 342 K C -2.120 174.372 176.600 -0.180 0.000 0.990 342 K CA -1.178 55.068 56.287 -0.069 0.000 0.994 342 K CB -0.970 31.517 32.500 -0.022 0.000 0.906 342 K HN 0.294 nan 8.250 nan 0.000 0.488 343 P HA 0.008 nan 4.420 nan 0.000 0.271 343 P C -0.026 177.151 177.300 -0.206 0.000 1.233 343 P CA 0.320 63.264 63.100 -0.259 0.000 0.764 343 P CB 1.230 32.744 31.700 -0.310 0.000 0.825 344 E N 4.420 124.490 120.200 -0.216 0.000 3.145 344 E HA 0.026 4.370 4.350 -0.009 0.000 0.412 344 E C 0.525 176.957 176.600 -0.279 0.000 0.371 344 E CA 0.248 56.460 56.400 -0.313 0.000 2.392 344 E CB -0.903 28.533 29.700 -0.441 0.000 2.126 344 E HN 0.645 nan 8.360 nan 0.000 0.483 345 H N 1.336 120.368 119.070 -0.063 0.000 2.929 345 H HA 0.386 4.937 4.556 -0.009 0.000 0.317 345 H C -0.439 174.825 175.328 -0.107 0.000 1.031 345 H CA 0.295 56.313 56.048 -0.051 0.000 1.466 345 H CB 0.385 30.108 29.762 -0.065 0.000 1.482 345 H HN 0.435 nan 8.280 nan 0.000 0.561 346 Q N 2.243 122.093 119.800 0.083 0.000 2.397 346 Q HA 0.462 4.797 4.340 -0.009 0.000 0.275 346 Q C -0.612 175.341 176.000 -0.078 0.000 1.090 346 Q CA -0.925 54.841 55.803 -0.062 0.000 0.809 346 Q CB 3.309 32.168 28.738 0.203 0.000 1.362 346 Q HN 0.733 nan 8.270 nan 0.000 0.431 347 Q N -0.161 119.300 119.800 -0.565 0.000 2.874 347 Q HA 0.465 4.799 4.340 -0.009 0.000 0.303 347 Q C -1.779 173.666 176.000 -0.925 0.000 0.876 347 Q CA -1.011 54.327 55.803 -0.775 0.000 0.765 347 Q CB 1.076 29.640 28.738 -0.289 0.000 1.478 347 Q HN 0.566 nan 8.270 nan 0.000 0.434 348 W N 1.504 122.384 121.300 -0.700 0.000 2.600 348 W HA 0.630 5.285 4.660 -0.008 0.000 0.325 348 W C -0.975 175.584 176.519 0.068 0.000 1.034 348 W CA -0.433 56.744 57.345 -0.279 0.000 1.226 348 W CB 1.756 30.986 29.460 -0.384 0.000 1.379 348 W HN 0.609 nan 8.180 nan 0.000 0.466 349 I N 1.141 121.939 120.570 0.379 0.000 2.545 349 I HA 0.534 4.698 4.170 -0.009 0.000 0.292 349 I C -1.426 174.821 176.117 0.218 0.000 1.040 349 I CA -1.664 59.859 61.300 0.371 0.000 1.068 349 I CB 1.334 39.390 38.000 0.093 0.000 1.251 349 I HN 0.362 nan 8.210 nan 0.000 0.424 350 Y N 7.358 127.500 120.300 -0.263 0.000 2.334 350 Y HA 0.596 5.140 4.550 -0.010 0.000 0.336 350 Y C 0.445 176.081 175.900 -0.439 0.000 0.960 350 Y CA -0.905 56.753 58.100 -0.736 0.000 1.164 350 Y CB 1.507 38.995 38.460 -1.620 0.000 1.155 350 Y HN 1.421 nan 8.280 nan 0.000 0.478 351 M N 3.145 122.332 119.600 -0.689 0.000 2.981 351 M HA -0.269 4.205 4.480 -0.009 0.000 0.176 351 M C 0.557 176.637 176.300 -0.367 0.000 1.201 351 M CA 1.474 56.403 55.300 -0.618 0.000 0.743 351 M CB -3.168 28.829 32.600 -1.005 0.000 1.223 351 M HN 0.873 nan 8.290 nan 0.000 0.747 352 N N -0.856 117.715 118.700 -0.215 0.000 2.654 352 N HA -0.216 4.518 4.740 -0.009 0.000 0.248 352 N C 0.140 175.588 175.510 -0.103 0.000 1.116 352 N CA 2.111 55.082 53.050 -0.131 0.000 0.730 352 N CB -0.876 37.544 38.487 -0.111 0.000 1.040 352 N HN 1.324 nan 8.380 nan 0.000 0.548 353 R N -2.932 117.505 120.500 -0.104 0.000 2.808 353 R HA 0.666 5.000 4.340 -0.009 0.000 0.272 353 R C -0.232 176.144 176.300 0.127 0.000 0.995 353 R CA -0.834 55.254 56.100 -0.020 0.000 0.917 353 R CB 0.865 31.133 30.300 -0.052 0.000 1.217 353 R HN 0.014 nan 8.270 nan 0.000 0.471 354 T N -0.670 113.989 114.554 0.174 0.000 2.882 354 T HA 0.420 4.764 4.350 -0.009 0.000 0.287 354 T C 0.316 175.290 174.700 0.457 0.000 1.014 354 T CA -0.302 61.977 62.100 0.298 0.000 1.049 354 T CB 0.538 69.503 68.868 0.161 0.000 1.001 354 T HN 0.666 nan 8.240 nan 0.000 0.525 355 F N -1.578 118.455 119.950 0.137 0.000 1.835 355 F HA 0.634 5.155 4.527 -0.010 0.000 0.231 355 F C 0.662 176.558 175.800 0.160 0.000 1.216 355 F CA -0.105 57.983 58.000 0.147 0.000 1.310 355 F CB -0.368 38.737 39.000 0.175 0.000 1.827 355 F HN 0.865 nan 8.300 nan 0.000 0.352 356 T N -0.197 114.083 114.554 -0.456 0.000 2.922 356 T HA 0.561 4.905 4.350 -0.009 0.000 0.281 356 T C 0.260 174.951 174.700 -0.015 0.000 1.005 356 T CA 0.051 62.034 62.100 -0.195 0.000 0.982 356 T CB -0.014 68.745 68.868 -0.181 0.000 1.158 356 T HN 0.596 nan 8.240 nan 0.000 0.566 357 D N -1.018 119.424 120.400 0.070 0.000 2.540 357 D HA 0.488 5.122 4.640 -0.009 0.000 0.229 357 D C 0.830 177.058 176.300 -0.121 0.000 1.250 357 D CA 0.656 54.687 54.000 0.052 0.000 0.817 357 D CB -0.433 40.342 40.800 -0.042 0.000 1.060 357 D HN 0.839 nan 8.370 nan 0.000 0.508 358 K N 1.614 122.038 120.400 0.041 0.000 2.737 358 K HA 0.517 4.832 4.320 -0.009 0.000 0.251 358 K C -0.270 176.377 176.600 0.079 0.000 1.280 358 K CA -0.612 55.671 56.287 -0.006 0.000 1.219 358 K CB -1.267 31.227 32.500 -0.009 0.000 1.587 358 K HN 0.720 nan 8.250 nan 0.000 0.279 359 W N -0.199 121.036 121.300 -0.107 0.000 3.259 359 W HA 0.504 5.158 4.660 -0.010 0.000 0.331 359 W C -1.139 175.389 176.519 0.015 0.000 1.144 359 W CA -1.206 56.071 57.345 -0.113 0.000 1.227 359 W CB 0.395 29.765 29.460 -0.150 0.000 1.371 359 W HN 0.271 nan 8.180 nan 0.000 0.491 360 E N 2.275 122.574 120.200 0.166 0.000 2.266 360 E HA 0.301 4.645 4.350 -0.009 0.000 0.277 360 E C -0.904 175.855 176.600 0.264 0.000 1.018 360 E CA -0.496 55.995 56.400 0.152 0.000 0.840 360 E CB 1.790 31.625 29.700 0.224 0.000 1.082 360 E HN 0.157 nan 8.360 nan 0.000 0.395 361 D N 1.654 122.185 120.400 0.218 0.000 2.646 361 D HA 0.348 4.982 4.640 -0.009 0.000 0.245 361 D C -1.591 174.840 176.300 0.219 0.000 1.099 361 D CA -0.364 53.760 54.000 0.207 0.000 0.849 361 D CB 1.408 42.396 40.800 0.313 0.000 1.448 361 D HN 0.407 nan 8.370 nan 0.000 0.489 362 Y N -0.295 120.112 120.300 0.177 0.000 2.583 362 Y HA 0.458 5.002 4.550 -0.009 0.000 0.330 362 Y C -3.128 172.857 175.900 0.141 0.000 1.185 362 Y CA -1.889 56.290 58.100 0.132 0.000 1.107 362 Y CB 0.501 39.005 38.460 0.073 0.000 1.344 362 Y HN 0.042 nan 8.280 nan 0.000 0.463 363 P HA 0.181 nan 4.420 nan 0.000 0.274 363 P C -0.360 177.039 177.300 0.165 0.000 1.231 363 P CA -0.240 62.947 63.100 0.145 0.000 0.790 363 P CB 2.218 33.959 31.700 0.068 0.000 0.951 364 K N 0.668 121.064 120.400 -0.006 0.000 2.400 364 K HA 0.039 4.354 4.320 -0.009 0.000 0.194 364 K C 1.493 178.099 176.600 0.011 0.000 1.033 364 K CA 0.647 56.967 56.287 0.056 0.000 1.021 364 K CB 0.199 32.704 32.500 0.008 0.000 0.808 364 K HN 0.336 nan 8.250 nan 0.000 0.505 365 S N -0.792 114.886 115.700 -0.037 0.000 2.651 365 S HA 0.097 4.562 4.470 -0.009 0.000 0.259 365 S C -0.054 174.529 174.600 -0.028 0.000 1.073 365 S CA -0.117 58.064 58.200 -0.032 0.000 1.090 365 S CB 0.291 63.462 63.200 -0.047 0.000 1.042 365 S HN 0.318 nan 8.310 nan 0.000 0.581 366 E N 0.639 120.822 120.200 -0.028 0.000 3.912 366 E HA -0.178 4.166 4.350 -0.009 0.000 0.335 366 E C -0.077 176.510 176.600 -0.021 0.000 0.654 366 E CA 0.973 57.364 56.400 -0.016 0.000 1.177 366 E CB -1.975 27.718 29.700 -0.012 0.000 1.650 366 E HN 0.542 nan 8.360 nan 0.000 0.430 367 N N 1.074 119.756 118.700 -0.030 0.000 2.202 367 N HA -0.066 4.669 4.740 -0.009 0.000 0.218 367 N C 0.804 176.298 175.510 -0.026 0.000 1.328 367 N CA 0.639 53.673 53.050 -0.026 0.000 0.884 367 N CB 0.262 38.731 38.487 -0.031 0.000 1.106 367 N HN 0.009 nan 8.380 nan 0.000 0.439 368 E N -0.613 119.574 120.200 -0.022 0.000 2.499 368 E HA 0.097 4.441 4.350 -0.009 0.000 0.207 368 E C -0.043 176.538 176.600 -0.031 0.000 1.034 368 E CA 0.094 56.480 56.400 -0.023 0.000 1.098 368 E CB 0.087 29.774 29.700 -0.022 0.000 1.148 368 E HN 0.422 nan 8.360 nan 0.000 0.447 369 S N -0.154 115.527 115.700 -0.032 0.000 2.700 369 S HA 0.031 4.496 4.470 -0.009 0.000 0.272 369 S C 0.248 174.824 174.600 -0.041 0.000 1.052 369 S CA -0.467 57.715 58.200 -0.030 0.000 1.317 369 S CB -0.023 63.163 63.200 -0.023 0.000 1.212 369 S HN 0.272 nan 8.310 nan 0.000 0.675 370 N N 1.504 120.162 118.700 -0.070 0.000 2.440 370 N HA 0.085 4.819 4.740 -0.009 0.000 0.265 370 N C 0.291 175.678 175.510 -0.205 0.000 1.239 370 N CA 0.234 53.201 53.050 -0.138 0.000 0.909 370 N CB 0.389 38.773 38.487 -0.171 0.000 1.066 370 N HN 0.308 nan 8.380 nan 0.000 0.474 371 I N 3.120 123.567 120.570 -0.204 0.000 4.154 371 I HA 0.179 4.344 4.170 -0.009 0.000 0.334 371 I C 0.293 176.214 176.117 -0.328 0.000 1.371 371 I CA -0.097 61.101 61.300 -0.170 0.000 1.110 371 I CB -0.110 37.889 38.000 -0.000 0.000 1.085 371 I HN 0.477 nan 8.210 nan 0.000 0.398 372 R N 0.164 120.389 120.500 -0.458 0.000 2.407 372 R HA 0.539 4.873 4.340 -0.009 0.000 0.303 372 R C -1.511 174.356 176.300 -0.722 0.000 0.981 372 R CA -0.199 55.671 56.100 -0.383 0.000 0.905 372 R CB 0.810 31.036 30.300 -0.124 0.000 1.099 372 R HN 0.070 nan 8.270 nan 0.000 0.459 373 Y N 1.705 121.709 120.300 -0.493 0.000 2.698 373 Y HA 0.711 5.254 4.550 -0.011 0.000 0.332 373 Y C -0.811 174.689 175.900 -0.667 0.000 1.119 373 Y CA -1.060 56.673 58.100 -0.611 0.000 1.109 373 Y CB 2.186 40.142 38.460 -0.841 0.000 1.308 373 Y HN 0.310 nan 8.280 nan 0.000 0.499 374 V N 0.448 120.163 119.914 -0.331 0.000 2.950 374 V HA 0.653 4.767 4.120 -0.009 0.000 0.295 374 V C -1.709 174.154 176.094 -0.386 0.000 1.297 374 V CA -0.246 61.884 62.300 -0.283 0.000 0.962 374 V CB 1.956 33.623 31.823 -0.260 0.000 1.081 374 V HN 0.775 nan 8.190 nan 0.000 0.432 375 S N 4.809 120.422 115.700 -0.144 0.000 2.532 375 S HA 0.714 5.179 4.470 -0.009 0.000 0.299 375 S C -0.824 173.786 174.600 0.017 0.000 1.105 375 S CA -0.581 57.587 58.200 -0.054 0.000 1.018 375 S CB 1.703 64.928 63.200 0.041 0.000 1.021 375 S HN 0.875 nan 8.310 nan 0.000 0.483 376 E N 2.577 122.811 120.200 0.056 0.000 2.222 376 E HA 0.517 4.861 4.350 -0.009 0.000 0.267 376 E C -1.157 175.292 176.600 -0.252 0.000 0.963 376 E CA -0.909 55.452 56.400 -0.066 0.000 0.837 376 E CB 2.068 31.767 29.700 -0.001 0.000 1.183 376 E HN 0.513 nan 8.360 nan 0.000 0.403 377 L N 1.273 122.112 121.223 -0.640 0.000 2.409 377 L HA 0.474 4.808 4.340 -0.009 0.000 0.272 377 L C -1.093 175.483 176.870 -0.491 0.000 0.980 377 L CA -0.449 53.854 54.840 -0.895 0.000 0.826 377 L CB 1.128 42.004 42.059 -1.972 0.000 1.268 377 L HN 0.881 nan 8.230 nan 0.000 0.407 378 H N 5.503 124.409 119.070 -0.275 0.000 2.541 378 H HA 0.623 5.173 4.556 -0.009 0.000 0.316 378 H C -1.236 174.004 175.328 -0.146 0.000 1.043 378 H CA -0.539 55.399 56.048 -0.183 0.000 1.232 378 H CB 1.149 30.849 29.762 -0.103 0.000 1.406 378 H HN 0.646 nan 8.280 nan 0.000 0.469 379 L N 4.576 125.696 121.223 -0.171 0.000 2.277 379 L HA 0.365 4.699 4.340 -0.009 0.000 0.284 379 L C 0.658 177.467 176.870 -0.101 0.000 1.028 379 L CA -0.808 53.949 54.840 -0.138 0.000 0.835 379 L CB 1.558 43.463 42.059 -0.255 0.000 1.215 379 L HN 0.857 nan 8.230 nan 0.000 0.425 380 T N 0.205 114.724 114.554 -0.058 0.000 2.767 380 T HA 0.411 4.755 4.350 -0.009 0.000 0.288 380 T C 0.491 175.169 174.700 -0.037 0.000 0.963 380 T CA -0.660 61.413 62.100 -0.045 0.000 1.019 380 T CB 0.845 69.695 68.868 -0.030 0.000 0.923 380 T HN 0.648 nan 8.240 nan 0.000 0.468 381 R N 1.233 121.709 120.500 -0.039 0.000 3.127 381 R HA -0.126 4.209 4.340 -0.009 0.000 0.247 381 R C -0.152 176.127 176.300 -0.034 0.000 0.896 381 R CA -0.320 55.762 56.100 -0.031 0.000 0.624 381 R CB -1.645 28.644 30.300 -0.020 0.000 1.154 381 R HN 0.524 nan 8.270 nan 0.000 0.474 382 L N 0.849 122.042 121.223 -0.051 0.000 2.510 382 L HA -0.127 4.208 4.340 -0.009 0.000 0.300 382 L C 1.902 178.749 176.870 -0.039 0.000 1.283 382 L CA 2.079 56.884 54.840 -0.058 0.000 0.834 382 L CB 0.131 42.141 42.059 -0.081 0.000 1.085 382 L HN 0.567 nan 8.230 nan 0.000 0.545 383 K N 0.653 121.031 120.400 -0.036 0.000 2.402 383 K HA 0.479 4.794 4.320 -0.009 0.000 0.204 383 K C 1.327 177.912 176.600 -0.025 0.000 1.056 383 K CA 1.109 57.383 56.287 -0.022 0.000 1.069 383 K CB -0.120 32.374 32.500 -0.010 0.000 0.888 383 K HN 1.092 nan 8.250 nan 0.000 0.546 384 G N 0.211 108.986 108.800 -0.042 0.000 2.708 384 G HA2 -0.416 3.538 3.960 -0.009 0.000 0.229 384 G HA3 -0.416 3.538 3.960 -0.009 0.000 0.229 384 G C 1.707 176.582 174.900 -0.041 0.000 1.236 384 G CA 1.728 46.797 45.100 -0.052 0.000 0.749 384 G HN 1.313 nan 8.290 nan 0.000 0.515 385 T N -1.010 113.536 114.554 -0.014 0.000 3.113 385 T HA 0.322 4.666 4.350 -0.009 0.000 0.256 385 T C 1.616 176.331 174.700 0.026 0.000 1.131 385 T CA 1.714 63.820 62.100 0.009 0.000 1.074 385 T CB 0.391 69.270 68.868 0.019 0.000 0.944 385 T HN 0.411 nan 8.240 nan 0.000 0.516 386 E N 1.371 121.564 120.200 -0.011 0.000 2.502 386 E HA 0.275 4.619 4.350 -0.009 0.000 0.194 386 E C 1.237 177.807 176.600 -0.051 0.000 1.062 386 E CA -0.019 56.343 56.400 -0.063 0.000 0.867 386 E CB -0.692 28.963 29.700 -0.075 0.000 0.888 386 E HN 0.691 nan 8.360 nan 0.000 0.510 387 G N -0.672 108.136 108.800 0.014 0.000 2.720 387 G HA2 0.393 4.348 3.960 -0.009 0.000 0.237 387 G HA3 0.393 4.348 3.960 -0.009 0.000 0.237 387 G C 0.406 175.435 174.900 0.215 0.000 1.239 387 G CA 0.060 45.201 45.100 0.069 0.000 0.847 387 G HN 0.443 nan 8.290 nan 0.000 0.593 388 G N -1.719 107.251 108.800 0.284 0.000 2.352 388 G HA2 0.435 4.390 3.960 -0.009 0.000 0.283 388 G HA3 0.435 4.390 3.960 -0.009 0.000 0.283 388 G C -0.570 174.515 174.900 0.308 0.000 1.308 388 G CA 0.279 45.578 45.100 0.333 0.000 0.892 388 G HN 1.155 nan 8.290 nan 0.000 0.504 389 T N 0.587 115.268 114.554 0.211 0.000 3.154 389 T HA 0.583 4.928 4.350 -0.009 0.000 0.381 389 T C -0.854 173.976 174.700 0.217 0.000 1.368 389 T CA -0.359 61.869 62.100 0.214 0.000 1.155 389 T CB -0.694 68.242 68.868 0.114 0.000 1.120 389 T HN 0.423 nan 8.240 nan 0.000 0.570 390 Y N 2.866 123.312 120.300 0.243 0.000 2.425 390 Y HA 0.398 4.942 4.550 -0.010 0.000 0.331 390 Y C 1.422 177.563 175.900 0.401 0.000 1.157 390 Y CA -0.180 58.108 58.100 0.312 0.000 1.372 390 Y CB 0.746 39.373 38.460 0.278 0.000 1.253 390 Y HN 0.427 nan 8.280 nan 0.000 0.536 391 T N 4.423 119.237 114.554 0.433 0.000 2.907 391 T HA 0.477 4.821 4.350 -0.009 0.000 0.292 391 T C -1.572 173.120 174.700 -0.013 0.000 1.043 391 T CA -0.740 61.510 62.100 0.249 0.000 1.003 391 T CB 1.262 70.173 68.868 0.072 0.000 1.084 391 T HN 0.392 nan 8.240 nan 0.000 0.483 392 F N 2.862 122.523 119.950 -0.481 0.000 2.482 392 F HA 0.728 5.249 4.527 -0.010 0.000 0.331 392 F C -2.034 173.387 175.800 -0.633 0.000 1.115 392 F CA -1.120 56.233 58.000 -1.079 0.000 0.955 392 F CB 0.714 38.636 39.000 -1.798 0.000 1.136 392 F HN 0.281 nan 8.300 nan 0.000 0.452 393 L N 7.355 127.639 121.223 -1.565 0.000 2.362 393 L HA 0.778 5.112 4.340 -0.009 0.000 0.275 393 L C -0.841 175.250 176.870 -1.298 0.000 0.998 393 L CA -0.971 53.179 54.840 -1.151 0.000 0.820 393 L CB 1.599 43.294 42.059 -0.606 0.000 1.270 393 L HN 0.545 nan 8.230 nan 0.000 0.415 394 V N 1.880 121.216 119.914 -0.964 0.000 2.888 394 V HA 0.977 5.091 4.120 -0.009 0.000 0.309 394 V C -0.942 174.924 176.094 -0.381 0.000 1.114 394 V CA 0.082 61.995 62.300 -0.645 0.000 0.940 394 V CB 2.379 33.781 31.823 -0.701 0.000 1.021 394 V HN 0.966 nan 8.190 nan 0.000 0.426 395 S N 5.005 120.556 115.700 -0.247 0.000 2.607 395 S HA 0.708 5.172 4.470 -0.009 0.000 0.273 395 S C -1.200 173.312 174.600 -0.147 0.000 1.148 395 S CA -0.785 57.313 58.200 -0.169 0.000 0.833 395 S CB 2.097 65.227 63.200 -0.117 0.000 1.130 395 S HN 1.284 nan 8.310 nan 0.000 0.470 396 N N -0.308 118.323 118.700 -0.116 0.000 3.038 396 N HA 0.350 5.085 4.740 -0.009 0.000 0.307 396 N C 0.597 176.055 175.510 -0.088 0.000 1.441 396 N CA -0.492 52.488 53.050 -0.117 0.000 0.772 396 N CB 1.217 39.636 38.487 -0.113 0.000 1.651 396 N HN 0.555 nan 8.380 nan 0.000 0.593 397 S N -0.920 114.723 115.700 -0.094 0.000 2.465 397 S HA -0.126 4.339 4.470 -0.009 0.000 0.241 397 S C 0.176 174.752 174.600 -0.040 0.000 1.000 397 S CA 1.593 59.753 58.200 -0.068 0.000 0.964 397 S CB -0.373 62.779 63.200 -0.081 0.000 0.763 397 S HN 0.558 nan 8.310 nan 0.000 0.512 398 D N 0.082 120.462 120.400 -0.033 0.000 2.818 398 D HA 0.385 5.020 4.640 -0.009 0.000 0.250 398 D C 0.724 177.024 176.300 0.000 0.000 1.496 398 D CA 0.764 54.763 54.000 -0.001 0.000 1.192 398 D CB -0.835 39.986 40.800 0.035 0.000 0.963 398 D HN 0.297 nan 8.370 nan 0.000 0.259 399 V N 0.670 120.592 119.914 0.012 0.000 2.834 399 V HA 0.459 4.573 4.120 -0.009 0.000 0.301 399 V C 0.045 176.118 176.094 -0.035 0.000 1.066 399 V CA -0.245 62.058 62.300 0.004 0.000 1.052 399 V CB 0.270 32.116 31.823 0.038 0.000 1.021 399 V HN 0.095 nan 8.190 nan 0.000 0.480 400 N N 1.190 119.861 118.700 -0.048 0.000 2.432 400 N HA 0.952 5.686 4.740 -0.009 0.000 0.292 400 N C -0.398 175.051 175.510 -0.102 0.000 1.193 400 N CA 0.376 53.373 53.050 -0.088 0.000 0.878 400 N CB 1.983 40.421 38.487 -0.083 0.000 1.252 400 N HN 1.293 nan 8.380 nan 0.000 0.520 401 A N -0.487 122.238 122.820 -0.159 0.000 2.490 401 A HA 0.901 5.216 4.320 -0.009 0.000 0.292 401 A C -1.804 175.630 177.584 -0.251 0.000 1.047 401 A CA -0.069 51.870 52.037 -0.163 0.000 0.632 401 A CB 0.408 19.330 19.000 -0.130 0.000 1.323 401 A HN 0.967 nan 8.150 nan 0.000 0.448 402 A N -0.993 121.702 122.820 -0.208 0.000 2.483 402 A HA 0.831 5.146 4.320 -0.009 0.000 0.294 402 A C -2.033 175.483 177.584 -0.114 0.000 1.077 402 A CA 0.265 52.152 52.037 -0.250 0.000 0.633 402 A CB 0.433 19.268 19.000 -0.274 0.000 1.318 402 A HN 2.481 nan 8.150 nan 0.000 0.455 403 I N -0.764 119.774 120.570 -0.054 0.000 2.722 403 I HA 0.751 4.916 4.170 -0.009 0.000 0.292 403 I C -0.315 175.844 176.117 0.069 0.000 1.267 403 I CA 0.000 61.303 61.300 0.005 0.000 1.036 403 I CB 1.671 39.702 38.000 0.051 0.000 1.281 403 I HN 1.618 nan 8.210 nan 0.000 0.423 404 A N 6.266 129.091 122.820 0.008 0.000 2.320 404 A HA 0.871 5.185 4.320 -0.009 0.000 0.334 404 A C -1.471 176.120 177.584 0.012 0.000 1.147 404 A CA -0.333 51.769 52.037 0.108 0.000 0.820 404 A CB 0.541 19.577 19.000 0.061 0.000 1.218 404 A HN 0.554 nan 8.150 nan 0.000 0.482 405 F N 1.072 121.121 119.950 0.165 0.000 2.532 405 F HA 0.394 4.916 4.527 -0.009 0.000 0.321 405 F C 0.120 175.989 175.800 0.114 0.000 1.089 405 F CA -0.634 57.458 58.000 0.152 0.000 0.926 405 F CB 2.334 41.473 39.000 0.232 0.000 1.168 405 F HN 0.470 nan 8.300 nan 0.000 0.459 406 N N 2.636 121.412 118.700 0.128 0.000 2.564 406 N HA 0.273 5.007 4.740 -0.009 0.000 0.248 406 N C -1.160 174.227 175.510 -0.206 0.000 0.986 406 N CA -0.259 52.742 53.050 -0.081 0.000 0.921 406 N CB 2.117 40.433 38.487 -0.286 0.000 1.136 406 N HN 0.208 nan 8.380 nan 0.000 0.509 407 V N 3.981 123.872 119.914 -0.039 0.000 2.299 407 V HA 0.164 4.279 4.120 -0.009 0.000 0.255 407 V C -0.566 175.491 176.094 -0.062 0.000 1.100 407 V CA -0.542 61.725 62.300 -0.055 0.000 0.938 407 V CB -1.015 30.755 31.823 -0.087 0.000 1.139 407 V HN 0.379 nan 8.190 nan 0.000 0.490 408 Y N 3.223 123.477 120.300 -0.077 0.000 2.452 408 Y HA 0.369 4.914 4.550 -0.009 0.000 0.348 408 Y C 0.398 175.997 175.900 -0.501 0.000 0.985 408 Y CA -0.735 57.133 58.100 -0.388 0.000 1.214 408 Y CB 1.310 39.441 38.460 -0.548 0.000 1.136 408 Y HN 0.402 nan 8.280 nan 0.000 0.523 409 V N 5.859 125.595 119.914 -0.298 0.000 2.509 409 V HA 0.381 4.495 4.120 -0.009 0.000 0.284 409 V C -0.087 175.792 176.094 -0.357 0.000 1.047 409 V CA -0.697 61.448 62.300 -0.258 0.000 0.952 409 V CB 0.563 32.292 31.823 -0.157 0.000 0.988 409 V HN 0.899 nan 8.190 nan 0.000 0.469 410 N N 3.508 122.097 118.700 -0.186 0.000 2.463 410 N HA 0.689 5.424 4.740 -0.009 0.000 0.270 410 N C -0.678 174.832 175.510 0.001 0.000 1.205 410 N CA -0.188 52.837 53.050 -0.041 0.000 0.974 410 N CB 1.560 40.072 38.487 0.043 0.000 1.197 410 N HN 0.911 nan 8.380 nan 0.000 0.504 411 T N -2.758 111.836 114.554 0.068 0.000 2.868 411 T HA 0.298 4.643 4.350 -0.009 0.000 0.306 411 T C -1.117 173.609 174.700 0.044 0.000 1.224 411 T CA -1.199 60.927 62.100 0.044 0.000 1.012 411 T CB 1.453 70.346 68.868 0.041 0.000 1.221 411 T HN 0.510 nan 8.240 nan 0.000 0.499 412 K N 0.968 121.381 120.400 0.021 0.000 2.276 412 K HA 0.548 4.863 4.320 -0.009 0.000 0.283 412 K C -2.798 173.805 176.600 0.005 0.000 1.044 412 K CA -1.629 54.663 56.287 0.009 0.000 0.944 412 K CB -0.112 32.386 32.500 -0.003 0.000 1.012 412 K HN 0.228 nan 8.250 nan 0.000 0.472 413 P HA -0.098 nan 4.420 nan 0.000 0.266 413 P C -1.097 176.193 177.300 -0.018 0.000 1.186 413 P CA 0.204 63.296 63.100 -0.013 0.000 0.767 413 P CB 0.464 32.144 31.700 -0.034 0.000 0.820 414 E N 1.630 121.825 120.200 -0.009 0.000 2.224 414 E HA 0.318 4.662 4.350 -0.009 0.000 0.265 414 E C -0.585 176.016 176.600 0.002 0.000 0.878 414 E CA -0.868 55.529 56.400 -0.004 0.000 0.759 414 E CB 0.615 30.323 29.700 0.012 0.000 1.164 414 E HN 0.240 nan 8.360 nan 0.000 0.414 415 I N 4.144 124.711 120.570 -0.005 0.000 2.382 415 I HA 0.101 4.265 4.170 -0.009 0.000 0.297 415 I C 0.983 177.165 176.117 0.108 0.000 1.172 415 I CA -0.042 61.273 61.300 0.024 0.000 1.825 415 I CB -0.381 37.589 38.000 -0.050 0.000 1.509 415 I HN 0.608 nan 8.210 nan 0.000 0.842 416 L N 2.524 123.798 121.223 0.085 0.000 2.137 416 L HA -0.088 4.246 4.340 -0.009 0.000 0.213 416 L C 0.906 177.844 176.870 0.115 0.000 1.085 416 L CA 1.983 56.876 54.840 0.087 0.000 0.760 416 L CB -0.307 41.789 42.059 0.061 0.000 0.893 416 L HN 0.858 nan 8.230 nan 0.000 0.434 417 T N -1.236 113.416 114.554 0.163 0.000 4.054 417 T HA 0.278 4.622 4.350 -0.009 0.000 0.353 417 T C -1.511 173.340 174.700 0.251 0.000 0.979 417 T CA -0.476 61.713 62.100 0.149 0.000 1.047 417 T CB -0.138 68.773 68.868 0.072 0.000 1.121 417 T HN 0.170 nan 8.240 nan 0.000 0.469 418 Y N 2.724 123.122 120.300 0.164 0.000 2.919 418 Y HA 0.681 5.226 4.550 -0.009 0.000 0.341 418 Y C -0.072 176.015 175.900 0.311 0.000 1.045 418 Y CA -1.433 56.859 58.100 0.320 0.000 1.218 418 Y CB 0.015 38.723 38.460 0.412 0.000 1.137 418 Y HN 0.326 nan 8.280 nan 0.000 0.577 419 D N 2.684 123.158 120.400 0.124 0.000 2.507 419 D HA 0.349 4.983 4.640 -0.009 0.000 0.280 419 D C -0.072 176.216 176.300 -0.020 0.000 1.219 419 D CA -0.565 53.442 54.000 0.012 0.000 1.085 419 D CB 0.766 41.560 40.800 -0.010 0.000 1.134 419 D HN 0.494 nan 8.370 nan 0.000 0.583 420 R N 0.856 121.331 120.500 -0.042 0.000 2.409 420 R HA 0.412 4.747 4.340 -0.009 0.000 0.313 420 R C -0.388 175.883 176.300 -0.048 0.000 0.953 420 R CA -0.795 55.259 56.100 -0.077 0.000 0.849 420 R CB 0.455 30.730 30.300 -0.042 0.000 1.171 420 R HN 0.331 nan 8.270 nan 0.000 0.458 421 L N 2.096 123.286 121.223 -0.055 0.000 2.332 421 L HA -0.035 4.299 4.340 -0.009 0.000 0.219 421 L C 1.598 178.451 176.870 -0.029 0.000 1.199 421 L CA 0.625 55.444 54.840 -0.035 0.000 0.830 421 L CB 0.293 42.328 42.059 -0.040 0.000 1.192 421 L HN 0.552 nan 8.230 nan 0.000 0.571 422 V N 0.522 120.421 119.914 -0.024 0.000 2.296 422 V HA 0.057 4.171 4.120 -0.009 0.000 0.200 422 V C 0.928 177.008 176.094 -0.024 0.000 1.006 422 V CA 1.143 63.430 62.300 -0.021 0.000 1.108 422 V CB -0.365 31.448 31.823 -0.017 0.000 0.695 422 V HN 0.917 nan 8.190 nan 0.000 0.468 423 N N -0.952 117.734 118.700 -0.022 0.000 2.439 423 N HA 0.492 5.226 4.740 -0.009 0.000 0.249 423 N C 0.751 176.249 175.510 -0.020 0.000 1.003 423 N CA 0.454 53.491 53.050 -0.022 0.000 0.942 423 N CB 0.415 38.890 38.487 -0.020 0.000 1.115 423 N HN 1.726 nan 8.380 nan 0.000 0.505 424 G N 0.082 108.873 108.800 -0.015 0.000 2.313 424 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.215 424 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.215 424 G C 0.311 175.209 174.900 -0.004 0.000 1.023 424 G CA 0.625 45.723 45.100 -0.004 0.000 0.626 424 G HN 1.343 nan 8.290 nan 0.000 0.503 425 M N -1.087 118.492 119.600 -0.034 0.000 2.948 425 M HA 0.890 5.364 4.480 -0.009 0.000 0.278 425 M C -1.559 174.671 176.300 -0.116 0.000 1.293 425 M CA -1.133 54.118 55.300 -0.082 0.000 0.777 425 M CB 1.642 34.168 32.600 -0.124 0.000 1.713 425 M HN 0.059 nan 8.290 nan 0.000 0.444 426 L N 1.036 122.131 121.223 -0.213 0.000 2.365 426 L HA 0.612 4.946 4.340 -0.009 0.000 0.273 426 L C -0.508 176.277 176.870 -0.141 0.000 1.000 426 L CA -0.211 54.459 54.840 -0.282 0.000 0.819 426 L CB 1.769 43.495 42.059 -0.555 0.000 1.284 426 L HN 0.740 nan 8.230 nan 0.000 0.418 427 Q N 1.855 121.642 119.800 -0.022 0.000 2.306 427 Q HA 0.727 5.062 4.340 -0.009 0.000 0.265 427 Q C -1.609 174.579 176.000 0.313 0.000 1.022 427 Q CA -0.598 55.302 55.803 0.161 0.000 0.853 427 Q CB 2.472 31.267 28.738 0.094 0.000 1.327 427 Q HN 0.810 nan 8.270 nan 0.000 0.449 428 c N 3.563 122.405 118.600 0.403 0.000 2.705 428 c HA 0.624 5.188 4.570 -0.009 0.000 0.369 428 c C -1.420 172.793 174.090 0.205 0.000 1.069 428 c CA -0.327 56.223 56.329 0.368 0.000 1.260 428 c CB 0.552 43.303 42.510 0.402 0.000 1.764 428 c HN 0.659 nan 8.230 nan 0.000 0.469 429 V N 5.225 125.237 119.914 0.165 0.000 2.547 429 V HA 0.923 5.037 4.120 -0.009 0.000 0.299 429 V C 0.515 176.650 176.094 0.068 0.000 1.040 429 V CA 0.035 62.395 62.300 0.100 0.000 0.913 429 V CB 1.588 33.465 31.823 0.089 0.000 0.992 429 V HN 1.209 nan 8.190 nan 0.000 0.449 430 A N 3.244 126.082 122.820 0.030 0.000 2.449 430 A HA 0.972 5.286 4.320 -0.009 0.000 0.302 430 A C -0.528 177.060 177.584 0.007 0.000 1.048 430 A CA -0.352 51.689 52.037 0.008 0.000 0.708 430 A CB 1.860 20.841 19.000 -0.033 0.000 1.274 430 A HN 1.390 nan 8.150 nan 0.000 0.410 431 A N 0.672 123.500 122.820 0.012 0.000 2.342 431 A HA 0.978 5.293 4.320 -0.009 0.000 0.323 431 A C 0.162 177.757 177.584 0.019 0.000 1.125 431 A CA 0.027 52.074 52.037 0.017 0.000 0.785 431 A CB 1.417 20.434 19.000 0.028 0.000 1.221 431 A HN 2.439 nan 8.150 nan 0.000 0.463 432 G N -0.504 108.311 108.800 0.025 0.000 2.488 432 G HA2 0.583 4.537 3.960 -0.009 0.000 0.301 432 G HA3 0.583 4.537 3.960 -0.009 0.000 0.301 432 G C -2.088 172.864 174.900 0.087 0.000 1.339 432 G CA -0.415 44.715 45.100 0.049 0.000 0.803 432 G HN 1.232 nan 8.290 nan 0.000 0.482 433 F N 0.776 120.696 119.950 -0.050 0.000 2.588 433 F HA 0.662 5.183 4.527 -0.009 0.000 0.318 433 F C -2.590 173.165 175.800 -0.075 0.000 1.155 433 F CA -1.785 56.170 58.000 -0.075 0.000 0.967 433 F CB 2.623 41.563 39.000 -0.099 0.000 1.236 433 F HN 0.319 nan 8.300 nan 0.000 0.455 434 P HA 0.067 nan 4.420 nan 0.000 0.333 434 P C -0.829 176.262 177.300 -0.347 0.000 1.343 434 P CA -0.118 62.590 63.100 -0.653 0.000 0.761 434 P CB 0.227 31.680 31.700 -0.412 0.000 1.701 435 E N 0.486 120.498 120.200 -0.313 0.000 2.868 435 E HA -0.073 4.272 4.350 -0.009 0.000 0.246 435 E C -2.369 174.170 176.600 -0.102 0.000 0.962 435 E CA -0.798 55.496 56.400 -0.177 0.000 0.955 435 E CB -1.381 28.238 29.700 -0.134 0.000 0.903 435 E HN 0.168 nan 8.360 nan 0.000 0.524 436 P HA 0.137 nan 4.420 nan 0.000 0.282 436 P C -0.793 176.477 177.300 -0.049 0.000 1.262 436 P CA -0.212 62.856 63.100 -0.053 0.000 0.773 436 P CB 0.929 32.602 31.700 -0.044 0.000 0.879 437 T N 4.953 119.479 114.554 -0.046 0.000 2.794 437 T HA 0.290 4.634 4.350 -0.009 0.000 0.296 437 T C 0.420 175.083 174.700 -0.062 0.000 0.949 437 T CA 0.009 62.085 62.100 -0.040 0.000 1.101 437 T CB 0.028 68.878 68.868 -0.030 0.000 0.905 437 T HN 0.159 nan 8.240 nan 0.000 0.516 438 I N 3.613 124.150 120.570 -0.054 0.000 2.330 438 I HA 0.351 4.516 4.170 -0.009 0.000 0.286 438 I C 0.561 176.615 176.117 -0.105 0.000 1.025 438 I CA -0.662 60.565 61.300 -0.122 0.000 1.197 438 I CB 0.116 38.063 38.000 -0.088 0.000 1.358 438 I HN 0.759 nan 8.210 nan 0.000 0.467 439 D N 5.756 126.056 120.400 -0.166 0.000 2.252 439 D HA 0.615 5.249 4.640 -0.009 0.000 0.245 439 D C -1.432 174.769 176.300 -0.164 0.000 1.009 439 D CA -0.406 53.559 54.000 -0.059 0.000 0.870 439 D CB 1.352 42.137 40.800 -0.025 0.000 1.251 439 D HN 0.447 nan 8.370 nan 0.000 0.460 440 W N -0.867 120.437 121.300 0.008 0.000 2.666 440 W HA 0.612 5.267 4.660 -0.009 0.000 0.334 440 W C 0.259 176.778 176.519 -0.000 0.000 1.051 440 W CA -0.606 56.748 57.345 0.014 0.000 1.224 440 W CB 0.960 30.434 29.460 0.022 0.000 1.405 440 W HN 0.850 nan 8.180 nan 0.000 0.513 441 Y N 0.020 120.472 120.300 0.254 0.000 2.549 441 Y HA 0.800 5.344 4.550 -0.009 0.000 0.339 441 Y C -0.165 175.826 175.900 0.152 0.000 1.053 441 Y CA -0.799 57.383 58.100 0.138 0.000 1.105 441 Y CB 0.722 39.217 38.460 0.058 0.000 1.258 441 Y HN 0.657 nan 8.280 nan 0.000 0.478 442 F N -0.677 119.319 119.950 0.077 0.000 2.102 442 F HA 0.432 4.953 4.527 -0.009 0.000 0.254 442 F C 1.979 177.788 175.800 0.014 0.000 0.975 442 F CA -0.139 57.882 58.000 0.036 0.000 1.176 442 F CB -0.657 38.339 39.000 -0.006 0.000 1.358 442 F HN 1.704 nan 8.300 nan 0.000 0.728 443 C N 2.350 121.657 119.300 0.011 0.000 2.262 443 C HA 0.395 4.849 4.460 -0.009 0.000 0.387 443 C C -0.157 174.843 174.990 0.017 0.000 1.466 443 C CA 0.186 59.210 59.018 0.010 0.000 1.530 443 C CB -1.592 26.155 27.740 0.011 0.000 2.563 443 C HN 1.050 nan 8.230 nan 0.000 0.572 444 P HA 0.523 nan 4.420 nan 0.000 0.269 444 P C 0.502 177.815 177.300 0.023 0.000 1.211 444 P CA 1.312 64.430 63.100 0.029 0.000 0.781 444 P CB 0.547 32.267 31.700 0.034 0.000 0.877 451 S N 0.895 116.594 115.700 -0.002 0.000 2.607 451 S HA 1.141 5.605 4.470 -0.009 0.000 0.273 451 S C -0.185 174.417 174.600 0.003 0.000 1.148 451 S CA 0.316 58.518 58.200 0.002 0.000 0.833 451 S CB 0.921 64.123 63.200 0.002 0.000 1.130 451 S HN 2.637 nan 8.310 nan 0.000 0.470 452 A N 0.177 123.002 122.820 0.007 0.000 2.248 452 A HA 1.013 5.327 4.320 -0.009 0.000 0.316 452 A C 0.401 177.993 177.584 0.012 0.000 1.101 452 A CA 0.175 52.217 52.037 0.008 0.000 0.875 452 A CB 0.444 19.449 19.000 0.008 0.000 1.207 452 A HN 2.115 nan 8.150 nan 0.000 0.504 453 S N -1.599 114.110 115.700 0.014 0.000 2.513 453 S HA 0.800 5.265 4.470 -0.009 0.000 0.299 453 S C -0.524 174.091 174.600 0.026 0.000 1.087 453 S CA -0.042 58.173 58.200 0.024 0.000 1.012 453 S CB 0.971 64.184 63.200 0.023 0.000 1.044 453 S HN 2.299 nan 8.310 nan 0.000 0.485 454 V N 0.541 120.477 119.914 0.037 0.000 2.760 454 V HA 0.959 5.073 4.120 -0.009 0.000 0.309 454 V C -0.070 176.054 176.094 0.050 0.000 1.077 454 V CA -0.733 61.585 62.300 0.028 0.000 0.910 454 V CB 0.887 32.716 31.823 0.009 0.000 1.008 454 V HN 1.754 nan 8.190 nan 0.000 0.424 455 L N 2.451 123.698 121.223 0.041 0.000 2.304 455 L HA 1.197 5.532 4.340 -0.009 0.000 0.268 455 L C -0.824 176.057 176.870 0.018 0.000 1.010 455 L CA -0.955 53.921 54.840 0.060 0.000 0.813 455 L CB 1.019 43.115 42.059 0.062 0.000 1.315 455 L HN 2.274 nan 8.230 nan 0.000 0.445 456 P HA 0.766 nan 4.420 nan 0.000 0.433 456 P C -1.795 175.469 177.300 -0.061 0.000 1.461 456 P CA 0.365 63.443 63.100 -0.038 0.000 1.396 456 P CB -0.016 31.631 31.700 -0.089 0.000 3.444 457 V N -0.395 119.498 119.914 -0.035 0.000 2.638 457 V HA 0.921 5.035 4.120 -0.009 0.000 0.306 457 V C 0.185 176.256 176.094 -0.039 0.000 1.052 457 V CA 0.982 63.272 62.300 -0.017 0.000 0.885 457 V CB 1.355 33.227 31.823 0.081 0.000 0.999 457 V HN 1.092 nan 8.190 nan 0.000 0.424 458 D N 2.535 122.898 120.400 -0.061 0.000 3.132 458 D HA 0.743 5.377 4.640 -0.009 0.000 0.233 458 D C 0.931 177.227 176.300 -0.006 0.000 1.216 458 D CA 0.596 54.567 54.000 -0.048 0.000 1.227 458 D CB -0.040 40.706 40.800 -0.090 0.000 0.930 458 D HN 1.997 nan 8.370 nan 0.000 0.202 459 V N 0.449 120.361 119.914 -0.004 0.000 2.381 459 V HA 0.624 4.739 4.120 -0.009 0.000 0.257 459 V C 0.423 176.545 176.094 0.048 0.000 1.057 459 V CA 0.665 62.975 62.300 0.017 0.000 1.013 459 V CB -0.587 31.242 31.823 0.010 0.000 1.069 459 V HN 0.949 nan 8.190 nan 0.000 0.484 460 Q N 3.696 123.526 119.800 0.050 0.000 2.401 460 Q HA 0.762 5.096 4.340 -0.009 0.000 0.260 460 Q C -0.121 175.905 176.000 0.043 0.000 1.034 460 Q CA 0.002 55.844 55.803 0.066 0.000 0.737 460 Q CB 1.090 29.875 28.738 0.079 0.000 1.227 460 Q HN 1.952 nan 8.270 nan 0.000 0.488 461 T N -0.080 114.498 114.554 0.040 0.000 2.937 461 T HA 0.773 5.118 4.350 -0.009 0.000 0.297 461 T C -0.108 174.605 174.700 0.022 0.000 0.991 461 T CA 0.045 62.160 62.100 0.025 0.000 0.990 461 T CB 0.545 69.425 68.868 0.021 0.000 0.991 461 T HN 1.829 nan 8.240 nan 0.000 0.440 462 L N 1.655 122.884 121.223 0.011 0.000 2.268 462 L HA 0.856 5.190 4.340 -0.009 0.000 0.289 462 L C 0.417 177.288 176.870 0.002 0.000 1.064 462 L CA -0.534 54.308 54.840 0.004 0.000 0.824 462 L CB -0.818 41.234 42.059 -0.012 0.000 1.202 462 L HN 1.175 nan 8.230 nan 0.000 0.433 463 N N 1.609 120.314 118.700 0.007 0.000 2.425 463 N HA 0.792 5.527 4.740 -0.009 0.000 0.268 463 N C 0.591 176.105 175.510 0.006 0.000 0.991 463 N CA 0.386 53.440 53.050 0.007 0.000 0.931 463 N CB 1.489 39.983 38.487 0.011 0.000 1.130 463 N HN 2.013 nan 8.380 nan 0.000 0.493 464 S N -0.929 114.774 115.700 0.004 0.000 2.436 464 S HA 0.479 4.944 4.470 -0.009 0.000 0.207 464 S C 1.987 176.591 174.600 0.007 0.000 0.847 464 S CA 1.427 59.631 58.200 0.006 0.000 1.623 464 S CB -1.156 62.047 63.200 0.006 0.000 1.267 464 S HN 1.500 nan 8.310 nan 0.000 0.591 465 S N 1.542 117.244 115.700 0.004 0.000 2.429 465 S HA 0.046 4.510 4.470 -0.009 0.000 0.251 465 S C 2.751 177.357 174.600 0.011 0.000 1.104 465 S CA 2.935 61.139 58.200 0.006 0.000 1.130 465 S CB -1.715 61.488 63.200 0.005 0.000 1.000 465 S HN 2.106 nan 8.310 nan 0.000 0.449 466 G N 2.890 111.697 108.800 0.010 0.000 4.063 466 G HA2 -0.132 3.822 3.960 -0.009 0.000 0.272 466 G HA3 -0.132 3.822 3.960 -0.009 0.000 0.272 466 G C -0.454 174.454 174.900 0.014 0.000 0.852 466 G CA 1.486 46.593 45.100 0.011 0.000 0.711 466 G HN 0.716 nan 8.290 nan 0.000 1.475 467 P HA 0.255 nan 4.420 nan 0.000 0.280 467 P C -2.024 175.291 177.300 0.025 0.000 1.278 467 P CA -0.720 62.390 63.100 0.017 0.000 0.787 467 P CB -0.534 31.175 31.700 0.015 0.000 1.163 468 P HA 0.102 nan 4.420 nan 0.000 0.339 468 P C 0.013 177.347 177.300 0.056 0.000 1.376 468 P CA -0.254 62.872 63.100 0.044 0.000 0.797 468 P CB -0.526 31.196 31.700 0.036 0.000 1.872 469 F N 0.112 120.108 119.950 0.078 0.000 2.514 469 F HA 0.418 4.939 4.527 -0.009 0.000 0.319 469 F C 1.006 176.828 175.800 0.037 0.000 1.282 469 F CA -0.007 58.038 58.000 0.075 0.000 1.052 469 F CB -1.429 37.665 39.000 0.155 0.000 1.479 469 F HN 0.338 nan 8.300 nan 0.000 0.659 470 G N 0.121 108.956 108.800 0.057 0.000 3.175 470 G HA2 0.765 4.719 3.960 -0.009 0.000 0.255 470 G HA3 0.765 4.719 3.960 -0.009 0.000 0.255 470 G C -0.143 174.854 174.900 0.163 0.000 1.352 470 G CA -0.065 45.075 45.100 0.066 0.000 1.037 470 G HN 1.123 nan 8.290 nan 0.000 0.556 471 K N -0.239 120.248 120.400 0.145 0.000 2.130 471 K HA 0.730 5.044 4.320 -0.009 0.000 0.268 471 K C -0.209 176.459 176.600 0.113 0.000 0.983 471 K CA -0.645 55.766 56.287 0.208 0.000 0.893 471 K CB 0.757 33.334 32.500 0.127 0.000 1.066 471 K HN 0.480 nan 8.250 nan 0.000 0.450 472 L N 2.069 123.324 121.223 0.052 0.000 2.292 472 L HA 0.504 4.839 4.340 -0.009 0.000 0.284 472 L C 0.387 177.248 176.870 -0.014 0.000 1.065 472 L CA -1.255 53.571 54.840 -0.024 0.000 0.806 472 L CB 1.501 43.484 42.059 -0.126 0.000 1.175 472 L HN 0.637 nan 8.230 nan 0.000 0.431 473 V N 2.045 121.957 119.914 -0.003 0.000 2.472 473 V HA 0.680 4.794 4.120 -0.009 0.000 0.290 473 V C -0.332 175.764 176.094 0.003 0.000 1.037 473 V CA -0.671 61.633 62.300 0.006 0.000 0.908 473 V CB 1.953 33.787 31.823 0.019 0.000 0.985 473 V HN 0.500 nan 8.190 nan 0.000 0.454 474 V N 4.441 124.360 119.914 0.008 0.000 2.656 474 V HA 0.564 4.678 4.120 -0.009 0.000 0.307 474 V C -0.588 175.531 176.094 0.041 0.000 1.051 474 V CA -0.320 61.989 62.300 0.016 0.000 0.893 474 V CB 1.742 33.568 31.823 0.004 0.000 0.999 474 V HN 1.173 nan 8.190 nan 0.000 0.426 475 Q N 4.546 124.380 119.800 0.056 0.000 2.401 475 Q HA 0.593 4.928 4.340 -0.009 0.000 0.260 475 Q C -1.056 175.013 176.000 0.114 0.000 1.034 475 Q CA -0.330 55.524 55.803 0.084 0.000 0.737 475 Q CB 1.608 30.387 28.738 0.068 0.000 1.227 475 Q HN 0.915 nan 8.270 nan 0.000 0.488 476 S N 2.197 118.005 115.700 0.180 0.000 2.526 476 S HA 0.823 5.287 4.470 -0.009 0.000 0.293 476 S C -0.826 174.019 174.600 0.407 0.000 1.092 476 S CA -0.410 57.942 58.200 0.254 0.000 0.980 476 S CB 2.150 65.525 63.200 0.292 0.000 1.048 476 S HN 0.436 nan 8.310 nan 0.000 0.483 477 S N 1.419 117.262 115.700 0.238 0.000 2.740 477 S HA 0.878 5.343 4.470 -0.009 0.000 0.300 477 S C -1.409 173.029 174.600 -0.271 0.000 1.147 477 S CA -0.688 57.555 58.200 0.072 0.000 0.871 477 S CB 1.366 64.570 63.200 0.006 0.000 1.173 477 S HN 1.034 nan 8.310 nan 0.000 0.510 478 I N 1.465 121.723 120.570 -0.521 0.000 2.710 478 I HA 0.295 4.460 4.170 -0.009 0.000 0.290 478 I C -1.286 174.593 176.117 -0.396 0.000 1.318 478 I CA -0.505 60.463 61.300 -0.553 0.000 1.045 478 I CB 1.830 39.256 38.000 -0.957 0.000 1.307 478 I HN 0.687 nan 8.210 nan 0.000 0.424 479 D N 4.119 124.371 120.400 -0.247 0.000 2.419 479 D HA 0.105 4.739 4.640 -0.009 0.000 0.236 479 D C -0.744 175.464 176.300 -0.153 0.000 1.165 479 D CA 0.552 54.457 54.000 -0.158 0.000 0.882 479 D CB 0.923 41.661 40.800 -0.103 0.000 1.201 479 D HN 0.508 nan 8.370 nan 0.000 0.443 480 S N 1.594 117.260 115.700 -0.057 0.000 2.150 480 S HA 0.216 4.680 4.470 -0.009 0.000 0.171 480 S C -0.694 173.983 174.600 0.128 0.000 1.620 480 S CA -0.600 57.617 58.200 0.028 0.000 1.190 480 S CB 0.678 64.032 63.200 0.257 0.000 1.102 480 S HN 0.278 nan 8.310 nan 0.000 0.464 481 S N 2.661 118.387 115.700 0.042 0.000 2.269 481 S HA 0.544 5.008 4.470 -0.009 0.000 0.194 481 S C 0.059 174.686 174.600 0.045 0.000 1.547 481 S CA -0.503 57.731 58.200 0.058 0.000 1.186 481 S CB 0.732 63.942 63.200 0.017 0.000 1.069 481 S HN 0.721 nan 8.310 nan 0.000 0.473 482 A N 1.355 124.236 122.820 0.101 0.000 2.301 482 A HA 0.777 5.091 4.320 -0.009 0.000 0.312 482 A C 0.296 177.924 177.584 0.074 0.000 1.182 482 A CA -0.628 51.447 52.037 0.062 0.000 0.826 482 A CB 0.175 19.202 19.000 0.045 0.000 1.134 482 A HN 0.934 nan 8.150 nan 0.000 0.501 483 F N 0.343 120.317 119.950 0.040 0.000 2.777 483 F HA 0.617 5.139 4.527 -0.009 0.000 0.291 483 F C 0.738 176.562 175.800 0.040 0.000 1.187 483 F CA 0.525 58.547 58.000 0.036 0.000 1.406 483 F CB -1.549 37.463 39.000 0.019 0.000 0.982 483 F HN 1.204 nan 8.300 nan 0.000 0.509 484 K N -1.009 119.427 120.400 0.060 0.000 2.587 484 K HA 0.782 5.097 4.320 -0.009 0.000 0.276 484 K C -0.864 175.804 176.600 0.114 0.000 0.956 484 K CA 0.033 56.358 56.287 0.063 0.000 0.857 484 K CB 0.090 32.613 32.500 0.039 0.000 1.431 484 K HN 2.040 nan 8.250 nan 0.000 0.420 485 H N -1.681 117.458 119.070 0.115 0.000 3.038 485 H HA 0.860 5.410 4.556 -0.009 0.000 0.289 485 H C 0.917 176.325 175.328 0.133 0.000 1.510 485 H CA 0.838 56.991 56.048 0.175 0.000 1.227 485 H CB 0.372 30.221 29.762 0.145 0.000 1.880 485 H HN 2.517 nan 8.280 nan 0.000 0.594 486 N N -1.478 117.312 118.700 0.151 0.000 2.746 486 N HA 0.288 5.023 4.740 -0.009 0.000 0.250 486 N C 1.014 176.587 175.510 0.105 0.000 1.055 486 N CA 1.851 54.968 53.050 0.111 0.000 0.699 486 N CB -1.569 36.960 38.487 0.071 0.000 0.919 486 N HN 2.256 nan 8.380 nan 0.000 0.548 487 G N -1.696 107.186 108.800 0.138 0.000 2.975 487 G HA2 1.021 4.975 3.960 -0.009 0.000 0.291 487 G HA3 1.021 4.975 3.960 -0.009 0.000 0.291 487 G C -0.069 174.901 174.900 0.117 0.000 1.334 487 G CA 0.717 45.876 45.100 0.098 0.000 0.843 487 G HN 1.800 nan 8.290 nan 0.000 0.548 488 T N -2.594 112.010 114.554 0.084 0.000 2.971 488 T HA 0.642 4.987 4.350 -0.009 0.000 0.304 488 T C -0.950 173.801 174.700 0.085 0.000 1.038 488 T CA -0.561 61.600 62.100 0.100 0.000 1.007 488 T CB 1.584 70.495 68.868 0.072 0.000 1.055 488 T HN 0.559 nan 8.240 nan 0.000 0.451 489 V N 2.530 122.533 119.914 0.149 0.000 2.612 489 V HA 0.603 4.717 4.120 -0.009 0.000 0.301 489 V C 0.058 176.250 176.094 0.164 0.000 1.046 489 V CA -0.710 61.708 62.300 0.196 0.000 0.946 489 V CB 1.675 33.680 31.823 0.304 0.000 1.003 489 V HN 0.968 nan 8.190 nan 0.000 0.459 490 E N 1.086 121.359 120.200 0.122 0.000 2.248 490 E HA 0.366 4.711 4.350 -0.009 0.000 0.267 490 E C -1.538 174.983 176.600 -0.131 0.000 0.877 490 E CA -0.473 55.875 56.400 -0.087 0.000 0.759 490 E CB 2.245 31.873 29.700 -0.120 0.000 1.182 490 E HN 0.760 nan 8.360 nan 0.000 0.418 491 c N 3.206 121.562 118.600 -0.406 0.000 2.295 491 c HA 0.722 5.286 4.570 -0.009 0.000 0.331 491 c C -0.085 173.709 174.090 -0.494 0.000 1.280 491 c CA -0.226 55.690 56.329 -0.689 0.000 1.746 491 c CB -0.892 41.209 42.510 -0.683 0.000 2.328 491 c HN 0.760 nan 8.230 nan 0.000 0.521 492 K N 3.827 123.948 120.400 -0.466 0.000 2.358 492 K HA 0.828 5.143 4.320 -0.009 0.000 0.260 492 K C -0.464 175.982 176.600 -0.257 0.000 0.956 492 K CA 0.130 56.243 56.287 -0.291 0.000 0.834 492 K CB 1.462 33.844 32.500 -0.197 0.000 1.102 492 K HN 1.491 nan 8.250 nan 0.000 0.431 493 A N 1.403 124.108 122.820 -0.193 0.000 2.267 493 A HA 0.737 5.051 4.320 -0.009 0.000 0.315 493 A C -0.040 177.486 177.584 -0.096 0.000 1.297 493 A CA -0.369 51.585 52.037 -0.139 0.000 0.865 493 A CB -0.581 18.348 19.000 -0.119 0.000 1.165 493 A HN 1.718 nan 8.150 nan 0.000 0.513 494 Y N 1.337 121.591 120.300 -0.078 0.000 2.376 494 Y HA 0.823 5.368 4.550 -0.009 0.000 0.325 494 Y C 0.055 175.933 175.900 -0.037 0.000 1.199 494 Y CA -0.970 57.099 58.100 -0.053 0.000 1.206 494 Y CB 0.995 39.428 38.460 -0.045 0.000 1.229 494 Y HN 0.898 nan 8.280 nan 0.000 0.480 495 N N 0.322 119.009 118.700 -0.023 0.000 2.555 495 N HA 0.229 4.963 4.740 -0.009 0.000 0.265 495 N C 0.394 175.908 175.510 0.007 0.000 1.135 495 N CA 0.495 53.540 53.050 -0.008 0.000 0.925 495 N CB 1.419 39.904 38.487 -0.003 0.000 1.662 495 N HN 0.922 nan 8.380 nan 0.000 0.489 496 D N 1.714 122.127 120.400 0.022 0.000 2.322 496 D HA -0.110 4.524 4.640 -0.009 0.000 0.210 496 D C 1.736 178.057 176.300 0.035 0.000 0.983 496 D CA 2.367 56.388 54.000 0.034 0.000 0.902 496 D CB -0.288 40.547 40.800 0.059 0.000 0.905 496 D HN 0.511 nan 8.370 nan 0.000 0.483 497 V N -0.950 118.983 119.914 0.033 0.000 2.374 497 V HA 0.570 4.684 4.120 -0.009 0.000 0.241 497 V C 1.746 177.848 176.094 0.012 0.000 1.034 497 V CA 1.934 64.251 62.300 0.028 0.000 1.037 497 V CB 0.010 31.853 31.823 0.033 0.000 0.682 497 V HN 0.791 nan 8.190 nan 0.000 0.463 498 G N -1.823 106.979 108.800 0.004 0.000 2.650 498 G HA2 0.764 4.719 3.960 -0.009 0.000 0.310 498 G HA3 0.764 4.719 3.960 -0.009 0.000 0.310 498 G C -1.082 173.805 174.900 -0.021 0.000 1.270 498 G CA 0.425 45.520 45.100 -0.009 0.000 0.810 498 G HN 1.036 nan 8.290 nan 0.000 0.493 499 K N -1.281 119.099 120.400 -0.033 0.000 2.527 499 K HA 0.902 5.216 4.320 -0.009 0.000 0.260 499 K C -0.786 175.776 176.600 -0.063 0.000 0.937 499 K CA -0.037 56.219 56.287 -0.051 0.000 0.826 499 K CB 1.737 34.205 32.500 -0.053 0.000 1.359 499 K HN 1.458 nan 8.250 nan 0.000 0.434 500 T N -0.323 114.180 114.554 -0.085 0.000 2.864 500 T HA 0.845 5.189 4.350 -0.009 0.000 0.299 500 T C -1.190 173.419 174.700 -0.152 0.000 1.166 500 T CA 0.441 62.478 62.100 -0.104 0.000 1.007 500 T CB 1.324 70.138 68.868 -0.089 0.000 1.219 500 T HN 1.889 nan 8.240 nan 0.000 0.506 501 S N 0.588 116.173 115.700 -0.191 0.000 2.587 501 S HA 0.862 5.326 4.470 -0.009 0.000 0.269 501 S C -1.257 173.122 174.600 -0.367 0.000 1.154 501 S CA -0.598 57.440 58.200 -0.270 0.000 0.824 501 S CB 1.116 64.175 63.200 -0.236 0.000 1.118 501 S HN 1.402 nan 8.310 nan 0.000 0.462 502 A N 0.010 122.512 122.820 -0.530 0.000 2.498 502 A HA 0.926 5.240 4.320 -0.009 0.000 0.298 502 A C -0.671 176.433 177.584 -0.798 0.000 1.075 502 A CA -0.572 50.998 52.037 -0.777 0.000 0.714 502 A CB 0.582 18.787 19.000 -1.324 0.000 1.299 502 A HN 2.196 nan 8.150 nan 0.000 0.407 503 Y N 0.299 120.204 120.300 -0.658 0.000 2.409 503 Y HA 0.772 5.316 4.550 -0.009 0.000 0.339 503 Y C -0.950 174.696 175.900 -0.423 0.000 1.033 503 Y CA -1.392 56.420 58.100 -0.481 0.000 1.094 503 Y CB 0.701 39.036 38.460 -0.208 0.000 1.210 503 Y HN 0.709 nan 8.280 nan 0.000 0.456 504 F N 0.966 120.979 119.950 0.104 0.000 2.656 504 F HA 0.708 5.229 4.527 -0.009 0.000 0.394 504 F C 0.028 175.920 175.800 0.153 0.000 1.168 504 F CA -1.648 56.455 58.000 0.171 0.000 1.135 504 F CB 1.450 40.580 39.000 0.217 0.000 1.480 504 F HN 0.585 nan 8.300 nan 0.000 0.500 505 N N -1.040 117.923 118.700 0.437 0.000 2.647 505 N HA 0.553 5.287 4.740 -0.009 0.000 0.266 505 N C -1.897 173.899 175.510 0.476 0.000 1.373 505 N CA -0.281 52.969 53.050 0.334 0.000 0.807 505 N CB 2.706 41.332 38.487 0.232 0.000 1.513 505 N HN 0.329 nan 8.380 nan 0.000 0.505 506 F N -0.010 119.991 119.950 0.086 0.000 2.745 506 F HA 0.798 5.320 4.527 -0.009 0.000 0.316 506 F C -0.850 174.976 175.800 0.042 0.000 1.155 506 F CA -0.278 57.755 58.000 0.055 0.000 0.937 506 F CB 1.487 40.517 39.000 0.050 0.000 1.361 506 F HN 0.679 nan 8.300 nan 0.000 0.472 507 A N 0.000 122.835 122.820 0.025 0.000 2.254 507 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 507 A CA 0.000 52.046 52.037 0.015 0.000 0.836 507 A CB 0.000 19.000 19.000 0.000 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486